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Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami (VEDPMNF) Číslo projektu: CZ.02.1.01/0.0/0.0/15_003/0000358 Program OP VVV, výzva č. 02_15_003 Podpora excelentních výzkumných týmů


Control of ultrafast laser ablation efficiency by stress confinement due to strong electron localization in high-entropy alloys; David Redka, Jan Wintera, Christian Gadelmeier, Alexander Djuranovic, Uwe Glatzel, Ján Minár, Heinz Paul Huber; Applied Surface Science Volume 594, 30 August 2022, 153427
DOI:10.1016/j.apsusc.2022.153427
A novel route of colloidal chemistry: room temperature reactive interactions between titanium monoxide and silicon monoxide sols produced by laser ablation in liquid resulting in the formation of titanium disilicide; Tomáš Křenek, Lukáš Vála, Rostislav Medlín, Josef Pola, Věra Jandová, Veronika Vavruňková, Petr Mikysek, Petr Bělskýa and Martin Koštejnab; Dalton Transactions
DOI:10.1039/d2dt02065c
Electric field control of magnons in magnetic thin films: Ab initio predictions for two-dimensional metallic heterostructures; Alberto Marmodoro, Sergiy Mankovsky, Hubert Ebert, Jan Minár, and Ondřej Šipr; Phys. Rev. B 105
DOI:10.1103/PhysRevB.105.174411
Role of chemical disorder in tuning the Weyl points in vanadium doped Co2 TiSn; Payal Chaudhary, Krishna Kant Dubey, Gaurav K. Shukla, Sanjay Singh, Surasree Sadhukhan, Sudipta Kanungo, Ajit K. Jena, S.-C. Lee, S. Bhattacharjee, Jan Minár, and Sunil Wilfred D'Souza; Phys. Rev. Materials 5
DOI:10.1103/PhysRevMaterials.5.124201
Renormalization of the valence and conduction bands of (C6H5C2H4NH3)(2)PbI4 hybrid perovskite; Min-I Lee, Saleem Ayaz Khan, Hela Mrezguia, Ana Barragán, Maya N. Nair, Hamza Khelidj, Younal Ksari, Luca Giovanelli, Jean-Marc Themlin, Ferdinand Lédée; Journal of Physics D: Applied Physics
DOI:10.1088/1361-6463/ac0703
First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase; Robeen Bibi, Zeshan Zada, Abdul Ahac Khan, Sikander Azam, Muhammad Irfan, Muhammad Ismail, Bakhtiar Ul Haq, Manzoor Ahmad, Saleem Ayaz Khan; Journal of Solid State Chemistry Volume 302, October 2021, 122388
DOI:10.1016/j.jssc.2021.122388
Nickel-adsorbed two-dimensional Nb2C MXene for enhanced energy storage applications; Ayesha Zaheer, Syedah Afsheen Zahra, Muhammad Z. Iqbal, Asif Mahmood, Salem Ayaz Khand and Syed Rizwan; RSC Advances
DOI:10.1039/d2ra00014h
Thermal conductivity of Fe-Si alloys and thermal stratification in Earth's core;Youjun Zhang, Kai Luo, Mingqiang Hou and Jung-Fu Lin; EARTH, ATMOSPHERIC, AND PLANETARY SCIENCES
DOI:10.1073/pnas.2119001119
Understanding the Role of Electronic Effects in CO on the Pt-Sn Alloy Surface via Band Structure Measurements; Jongkeun Jung, Sungwoo Kang, Laurent Nicolaï, Jisook Hong, Ján Minár, Inkyung Song, Wonshik Kyung, Soohyun Cho, Beomseo Kim, Jonathan D. Denlinger, Francisco José Cadete Santos Aires, Eric Ehret, Philip Ross, Jihoon Shim, Slavomir Nemšák, Doyoung Noh, Seungwu Han, Changyoung Kim, and Bongjin Simon Mun; ACS Catal. 2022, 12, 1, 219–225
DOI:10.1021/acscatal.1c04566

Superlinear Photogalvanic Effects in (Bi0.3Sb0.7)2(Te0.1Se0.9)(3): Probing Three-Dimensional Topological Insulator Surface States at Room Temperature; S. N. Danilov, L. E. Golub, T. Mayer, A. Beer, S. Binder, E. Mönch, J. Minár, M. Kronseder, C. H. Back, D. Bougeard, and S. D. Ganichev; Phys. Rev. Applied 16
DOI:10.1103/PhysRevApplied.16.064030

Magnetic exchange interactions in yttrium iron garnet: A fully relativistic first-principles investigation; O. I. Gorbatov, G. Johansson, A. Jakobsson, S. Mankovsky, H. Ebert, I. Di Marco, J. Minár, and C. Etz; Phys. Rev. B 104
DOI:10.1103/PhysRevB.104.174401

Unveiling the orbital texture of 1T-TiTe2 using intrinsic linear dichroism in multidimensional photoemission spectroscopy; Samuel Beaulieu, Michael Schüler, Jakub Schusser, Shuo Dong, Tommaso Pincelli, Julian Maklar, Alexander Neef, Friedrich Reinert, Martin Wolf, Laurenz Rettig, Ján Minár & Ralph Ernstorfer; npj Quantum Materials volume 6, Article number: 93 (2021)
DOI:10.1038/s41535-021-00398-3

Photoemission study of pristine and Ni-doped SrTiO3 thin films;Fatima Alarab, Karol Hricovini, Berengar Leikert, Laurent Nicolaï, Mauro Fanciulli, Olivier Heckmann, Christine Richter, Lucie Prušakova, Zdeňek Jansa, Pavol Šutta, Julien Rault, Patrick Lefevre, Michael Sing, Matthias Muntwiler, Ralph Claessen, and Ján Minár; Phys. Rev. B 104
DOI:10.1103/PhysRevB.104.165129

Photoemission signature of momentum-dependent hybridization in CeCoIn5; R. Kurleto, M. Fidrysiak, L. Nicolaï, J. Minár, M. Rosmus, Ł. Walczak, A. Tejeda, J. E. Rault, F. Bertran, A. P. Kądzielawa, D. Legut, D. Gnida, D. Kaczorowski, K. Kissner, F. Reinert, J. Spałek, and P. Starowicz; Phys. Rev. B 104
DOI:10.1103/PhysRevB.104.125104

Understanding imprint formation, plastic instabilities and hardness evolutions in FCC, BCC and HCP metal surfaces; Javier Varillas, Jan Očenášek, Jordi Torner, Jorge Alcalác; Acta Materialia Volume 217, 15 September 2021, 117122
DOI:10.1016/j.actamat.2021.117122

Experimental and Computational Analysis of MnO2@V2C-MXene for Enhanced Energy Storage; Mahjabeen Fatima,Syedah Afsheen Zahra, Saleem Ayaz Khan, Deji Akinwande, Jan Minár and Syed Rizwan; Nanomaterials 2021, 11(7), 1707
DOI:10.3390/nano11071707

Spin-spiral state of a Mn monolayer on W(110) studied by soft x-ray absorption spectroscopy at variable temperature; J. Honolka, S. Krotzky, M. Herzog, T. Herden, V. Sessi, H. Ebert, J. Minár, K. von Bergmann, R. Wiesendanger, and O. Šipr; Phys. Rev. B 103; Spin-spiral state of a Mn monolayer on W(110) studied by soft x-ray absorption spectroscopy at variable temperature; J. Honolka, S. Krotzky, M. Herzog, T. Herden, V. Sessi, H. Ebert, J. Minár, K. von Bergmann, R. Wiesendanger, and O. Šipr; Phys. Rev. B 103
DOI:10.1103/PhysRevB.103.174419

Triple-Point Fermions in Ferroelectric GeTe; Juraj Krempaský, Laurent Nicolaï, Martin Gmitra, Houke Chen, Mauro Fanciulli, Eduardo B. Guedes, Marco Caputo, Milan Radović, Valentine V. Volobuev, Ondřej Caha, Gunther Springholz, Jan Minár, and J. Hugo Dil; Phys. Rev. Lett. 126
DOI:10.1103/PhysRevLett.126.206403

Bulk electronic structure of lanthanum hexaboride (LaB6) by hard x-ray angle-resolved photoelectron spectroscopy; Arunothai Rattanachata, Laurent C. Nicolaï, Henrique P. Martins, Giuseppina Conti, Matthieu J. Verstraete, Mathias Gehlmann, Shigenori Ueda, Keisuke Kobayashi, Inna Vishik, Claus M. Schneider, Charles S. Fadley, Alexander X. Gray, Ján Minár, and Slavomír Nemšák; Phys. Rev. Materials 5
DOI:10.1103/PhysRevMaterials.5.055002

Study on Structure, Thermal Behavior, and Viscoelastic Properties of Nanodiamond-Reinforced Poly (vinyl alcohol) Nanocomposites;Tomáš Remiš, Petr Bělský,Tomáš Kovářík, Jaroslav Kadlec,Mina Ghafouri Azar, Rostislav Medlín, Veronika Vavruňková, Kalim Deshmukh and Kishor Kumar Sadasivuni; Polymers 2021, 13(9), 1426
DOI:10.3390/polym13091426

Structural, electronic, and magnetic properties of palladium based full; M.Wakeel, G.Murtaz, Hayat Ullah, Shamim Khan, A.Laref, Zoobia Ameer, Saleem Ayaz Khan; Physica B: Condensed Matter Volume 608, 1 May 2021, 412716
DOI:10.1016/j.physb.2020.412716

Profiling spin and orbital texture of a topological insulator in full momentum space;H. Bentmann, H. Maaß, J. Braun, C. Seibel, K. A. Kokh, O. E. Tereshchenko, S. Schreyeck, K. Brunner, L. W. Molenkamp, K. Miyamoto, M. Arita, K. Shimada, T. Okuda, J. Kirschner, C. Tusche, H. Ebert, J. Minár, and F. Reinert; Phys. Rev. B 103
DOI:10.1103/PhysRevB.103.L161107
Sub-picosecond single-pulse laser ablation of the CrMnFeCoNi high entropy alloy and; D.Redka, C.Gadelmeier, J.Wintera, M.Spellauge, C.Eulenkamp, P.Calta, U.Glatzel, J.Minár, H.P.Hubera; Applied Surface Science Volume 544, 1 April 2021, 148839
DOI:10.1016/j.apsusc.2020.148839
Surface band characters of the Weyl semimetal candidate material MoTe2 revealed by; Ryota Ono, Alberto Marmodoro, Jakub Schusser, Yoshitaka Nakata, Eike F. Schwier, Jürgen Braun, Hubert Ebert, Ján Minár, Kazuyuki Sakamoto, and Peter Krüger; Phys. Rev. B 103
DOI:10.1103/PhysRevB.103.125139
Minority-spin impurity band in n-type (In,Fe)As: A materials perspective for ferromagnetic semiconductors; Masaki Kobayashi, Le Duc Anh, Jan Minár, Walayat Khan, Stephan Borek, Pham Nam Hai, Yoshihisa Harada, Thorsten Schmitt, Masaharu Oshima, Atsushi Fujimori, Masaaki Tanaka, and Vladimir N. Strocov; Phys. Rev. B 103
DOI:10.1103/PhysRevB.103.115111
Meissner to ferromagnetic phase transition in La-decorated functionalized Nb2C MXene: an experimental and computational analysis; Jameela Fatheema, Saleem Ayaz Khan, Nimrah Arif, Mudassir Iqbal, Hamid Ullah and Syed Rizwan; Nanotechnology
DOI:10.1088/1361-6528/abc7d3
Neel Vector Induced Manipulation of Valence States in the Collinear Antiferromagnet Mn2Au; H. J. Elmers, Johannes Gutenberg, H. J. Elmers, V. Chernov, S. W. D’Souza, S. P. Bommanaboyena, S. Yu. Bodnar, K. Medjanik, S. Babenkov, O. Fedchenko, D. Vasilyev, S. Y. Agustsson, C. Schlueter, A. Gloskovskii, Yu. Matveyev, V. N. Strocov, Y. Skourski, L. Šmejkal, J. Sinova, J. Minár, M. Kläui, G. Schönhense, and M. Jourdan; ACS Nano 2020, 14, 12, 17554–17564
DOI:10.1021/acsnano.0c08215
Optoelectronic properties of Nd3+ doped CaTa2O6: Insights from the GGA + U calculations; Sikander Azam, Muhammad Irfan, Zeesham Abbas, Saleem Ayaz Khan, Rabah Khenata, Shabbir Muhammad, Saifeldin M.Siddeeg, S.H.Naqibh Xiaotian Wang; Optik Volume 225, January 2021, 165270
DOI:10.1016/j.ijleo.2020.165270
Electronic, elastic, thermodynamic and vibrational properties of Li6BeZrF12: Insights from DFT-based computer simulation; N.Serira, F.Ckiker, H.Khachai, A.Bouhemadou, Saleem Ayaz Khan, T.Ouahrani, Sikander Azam, S.H.Naqibg Ajay, K.Singh, R.Khenata; Computational Condensed Matter Volume 25, December 2020, e00506
DOI: 10.1016/j.cocom.2020.e00506
Exploring the potential use of Ca[LiAl3N4]:Eu2+ as phosphor-LED material: Ab-initio calculations; Mahpara Ghazanfar, Sikander Azam, Muhammad Farooq Nasir, Saleem Ayaz Khan, Hafiz Usama, Muhammad Irfan, Shabbir Muhammad, Abdullah G.Al-Sehemi, S.H.Naqib, Rabah Khenata, Souraya Goumri-SaidhX.T.Wangi; Materials Today Communications
DOI:10.1016/j.mtcomm.2020.101302
Modifications of effective optical properties of a-Si:H/a-SiNx:H multilayers by means of multilayer design and sublayer thickness; Jarmila Müllerová, Pavel Šutta, Pavel Calta, Marie Netrvalová, and Rostislav Medlín; OSA Continuum Vol. 3, Issue 6, pp. 1385-1397 (2020)
DOI:10.1364/OSAC.389612
Revealing Hidden Orbital Pseudospin Texture with Time-Reversal Dichroism in Photoelectron Angular Distributions;S. Beaulieu, J. Schusser, S. Dong, M. Schüler, T. Pincelli, M. Dendzik, J. Maklar, A. Neef, H. Ebert, K. Hricovini, M. Wolf, J. Braun, L. Rettig, J. Minár, and R. Ernstorfer; Phys. Rev. Lett. 125, 216404
DOI:10.1103/PhysRevLett.125.216404
Statistics of dislocation avalanches in FCC and BCC metals: dislocation mechanisms and mean swept distances across microsample sizes and temperatures; Jorge Alcalá, Jan Očenášek, Javier Varillas, Jaafar A. El-Awady, Jeffrey M. Wheeler & Johann Michler ; Scientific ReporScientific Reports volume 10, Article number: 19024 (2020)
DOI:10.1038/s41598-020-75934-5
Theoretical analysis of an intermediate band in Sn-doped hematite with wide-spectrum solar response; Wilayat Khan, Jan Minar, Saleem A. Khan & Haroon Asghar; Journal of Solid State Electrochemistry volume 25, pages731–742 (2021)
DOI:10.1007/s10008-020-04849-y
A comprehensive computational and experimental analysis of stable ferromagnetism in layered 2D Nb-doped Ti3C2 MXene; Jameela Fatheema, Mahjabeen Fatima, Nasbah B.Monir, Saleem Ayaz Khan,Syed Rizwan; Physica E: Low-dimensional Systems and Nanostructures Volume 124, October 2020, 114253
DOI:10.1016/j.physe.2020.114253
Unveiling the complete dispersion of the giant Rashba split surface states of ferroelectric alpha-GeTe(111) by alkali doping; G. Kremer, T. Jaouen, B. Salzmann, L. Nicolaï, M. Rumo, C. W. Nicholson, B. Hildebrand, J. H. Dil, J. Minár, G. Springholz, J. Krempaský, and C. Monney; Phys. Rev. Research 2
DOI:10.1103/PhysRevResearch.2.033115
Rashba splitting of the Tamm surface state on Re(0001) observed by spin-resolved photoemission and scanning tunneling spectroscop;
DOI:10.1103/PhysRevResearch.2.013296
Spin, time, and angle resolved photoemission spectroscopy on WTe2;Mauro Fanciulli, Jakub Schusser, Min-I Lee, Zakariae El Youbi, Olivier Heckmann, Maria Christine Richter, Cephise Cacho, Carlo Spezzani, David Bresteau, Jean-François Hergott, Pascal D'Oliveira, Olivier Tcherbakoff, Thierry Ruchon, Jan Minár, and Karol Hricovini; Phys. Rev. Research 2
DOI:10.1103/PhysRevResearch.2.013261
Fully spin-polarized bulk states in ferroelectric GeTe; Juraj Krempaský, Mauro Fanciulli, Laurent Nicolaï, Jan Minár, Henrieta Volfová, Ondřej Caha, Valentine V. Volobuev, Jaime Sánchez-Barriga, Martin Gmitra, Koichiro Yaji, Kenta Kuroda, Shik Shin, Fumio Komori, Gunther Springholz, and J. Hugo Dil; Phys. Rev. Research 2
DOI: 10.1103/PhysRevResearch.2.013107
The CECAM electronic structure library and the modular software development paradigm; Micael J. T. Oliveira1, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders, Miguel A. L. Marques, Jan Minar, Stephan Mohr, Arash A. Mostofi, Alan O’Cais, Mike C. Payne, Thomas Ruh, Daniel G. A. Smith, José M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean1, Dominic Tildesley, Marc Torrent, and Victor Wen-zhe Yu; J. Chem. Phys. 153, 024117 (2020)
DOI:10.1063/5.0012901
One-step model of photoemission at finite temperatures: Spin fluctuations of Fe(001); Ján Minár, Sergey Mankovsky, Jürgen Braun, and Hubert Ebert; Phys. Rev. B 102
DOI:10.1103/PhysRevB.102.035107
Bulk and surface electronic states in the dosed semimetallic HfTe2;Zakariae El Youbi, Sung Won Jung, Saumya Mukherjee, Mauro Fanciulli, Jakub Schusser, Olivier Heckmann, Christine Richter, Ján Minár, Karol Hricovini, Matthew D. Watson, and Cephise Cacho; Phys. Rev. B 101
DOI:10.1103/PhysRevB.101.235431
Bixbyite-Ta2N2O film prepared by HiPIMS and postdeposition annealing: Structure and properties; J. Čapek1, Š. Batková, M. Matas, Š. Kos, T. Kozák, S. Haviar, J. Houška, J. Schusser, J. Minár, F. Dvořák and P. Zeman; Journal of Vacuum Science & Technology A
DOI:10.1116/6.0000066
Assessing different approaches to ab initio calculations ofspin wave stiffness; O. Šipr, S. Mankovsky, and H. Ebert; Phys. Rev. B 101
DOI:10.1103/PhysRevB.101.134409
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se 3 : Ab-initio and Boltzmann transport theory; Sikander Azam, Souraya Goumri-Said, Saleem Ayaz Khan, H.Ozisik, E.Deligoz, Mohammed Benal, Kanoune Wilayat Khan; Materialia;Volume 10, May 2020, 100658
DOI:10.1016/j.mtla.2020.100658
Co-existence of magnetic phases in two-dimensional Mxene; Mehroz Iqbal, Jameela Fatheema, Qandeel Noor, Malika Rani, Muhammad Mumtaz, Ren-Kui Zheng, Saleem Ayaz Khan, Syed Rizwana; Materials Today Chemistry
DOI:10.1016/j.mtchem.2020.100271
Evaluating Hellmann–Feynman forces within non-local; Matyáš Novák, Jiří Vackář, Robert Cimrman; Computer Physics Communications Volume 250, May 2020, 107034
DOI:10.1016/j.cpc.2019.107034
An ab-initio investigation of the electronic structure, chemical bonding and optical properties of Ba2HgS5 semiconductor; Sikander Azam,Saleem Ayaz Khan,R. Khenata,S. H. NaqibORCID Icon,A. Abdiche,Ş. Uğur; An International Journal at the Interface Between Chemistry and Physics Volume 118, 2020 - Issue 1
DOI:10.1080/00268976.2019.1587026
Large magnetic gap at the Dirac point in Bi2Te3/MnBi2Te4 heterostructures;E. D. L. Rienks, S. Wimmer, J. Sánchez-Barriga, O. Caha, P. S. Mandal, J. Růžička, A. Ney, H. Steiner, V. V. Volobuev, H. Groiss, M. Albu, G. Kothleitner, J. Michalička, S. A. Khan, J. Minár, H. Ebert, G. Bauer, F. Freyse, A. Varykhalov, O. Rader & G. Springholz; Nature volume 576
DOI:10.1038/s41586-019-1826-7
Local geometry around B atoms in B/Si(111) from polarized x-ray absorption spectroscopy; Saleem Ayaz Khan, Martin Vondráček, Peter Blaha, Kateřina Horáková, Jan Minár, Ondřej Šipr and Vladimír Cháb; Journal of Physics: Condensed Matter
DOI:10.1088/1361-648X/ab4aba
Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium-indium: Density functional theory and Boltzmann transport model; SikanderAzamaSourayaGoumri-SaidbSaleem AyazKhancMohammed BenaliKanoun; Journal of Physics and Chemistry of Solids Volume 138, March 2020
DOI:10.1016/j.jpcs.2019.109229
Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory; AmjidMahmoodaSikanderAzamaMuhammadIrfanbMuhammad ArshadKamrancThamerAlharbicAbdulMajidcMuhammad WaqasIqbalaShabbirMuhammaddhAbdullah G.Al-SehemiehSaleem AyazKhanfSourayaGoumri-Saidg; Materials Science in Semiconductor Processing Volume 107, 1 March 2020
DOI:10.1016/j.mssp.2019.104800
Transport properties of doped permalloy via ab initio calculations: Effect of host disorder; O. Šipr, S. Wimmer, S. Mankovsky, and H. Ebert; Phys. Rev. B 101
DOI:10.1103/PhysRevB.101.085109
Particle size analysis and characterization of nanodiamond dispersions in water and dimethylformamide by various scattering and diffraction methods;Tomáš Kovářík, Petr Bělský, David Rieger, Jan Ilavsky, Věra Jandová, Michael Maas, Pavol Šutta, Michal Pola & Rostislav Medlín; Journal of Nanoparticle Research volume 22, Article number: 34 (2020)
DOI:10.1007/s11051-020-4755-3
Room Temperature Reactive Deposition of InGaZnO and ZnSnO Amorphous Oxide Semiconductors for Flexible Electronics; Lucie Prušáková, Pavel Hubík, Asim Aijaz, Tomas Nyberg and Tomas Kubart; Coatings 2020
DOI:10.3390/coatings10010002
Magneto-optic and transverse-transport properties of noncollinear antiferromagnets; Sebastian Wimmer, Sergiy Mankovsky, Ján Minár, Alexander N. Yaresko, and Hubert Ebert;Phys. Rev. B 100
DOI: 10.1103/PhysRevB.100.214429
Bi ultra-thin crystalline films on InAs(111)A and B substrates: a combined core-level and valence-band angle-resolved and dichroic photoemission study; L. Nicolaï, J-M Mariot, U Djukic, W Wang, O Heckmann, M C Richter, J Kanski, M Leandersson, T Balasubramanian, J Sadowski; New Journal of Physics (NJP)
DOI:10.1088/1367-2630/ab5c14
DFT simulations of optoelectronic and elastic features of cubic samarium zirconate (Sm2Zr2O7); Muhammad Irfan, Sikander Azam, Safdar Hussain, Saleem Ayaz Khan, Madiha Makhdoom, Banat Gul, Shoaib Khan, I.V.Kityk, Shabbir Muhammad, Saifeldin M.Siddeeg; Computational Condensed Matter Volume 21, December 2019, e00414
DOI:10.1016/j.cocom.2019.e00414
Solid Solutions of Grimm-Sommerfeld Analogous Nitride Semiconductors II-IV-N-2 (II=Mg, Mn, Zn; IV=Si, Ge): Ammonothermal Synthesis and DFT Calculations; Mathias Mallmann, Robin Niklaus, Tobias Rackl, Maximilian Benz, Thanh G. Chau, Prof. Dr. Dirk Johrendt, Prof. Dr. Ján Minár, Prof. Dr. Wolfgang Schnick; Chemistry—A European Journal
DOI:10.1002/chem.201903897
Electronic Structure of a Graphene-like Artificial Crystal of NdNiO3; Arian Arab, Xiaoran Liu, Okan Köksal, Weibing Yang, Ravini U. Chandrasena, Srimanta Middey, Mikhail Kareev, Siddharth Kumar, Marius-Adrian Husanu, Zhenzhong Yang, Lin Gu, Vladimir N. Strocov, Tien-Lin Lee, Jan Minár, Rossitza Pentcheva, Jak Chakhalian, and Alexander X. Gray; American Chemical Society
DOI:10.1021/acs.nanolett.9b03962
Europium incorporation dynamics within NiO films deposited by sol-gel spin coating: Experimental and theoretical studies; Souraya Goumri-Said, Wilayat Khan, Karem Boubaker, G.Turgute, E.Sönmeze, Jan Minar, Mohamed Bououdina, Mohammed Benali Kanounh; Materials Research Bulletin Volume 118, October 2019, 110525
DOI:10.1016/j.materresbull.2019.110525
Structural, morphological, optical and magnetic properties of RF sputtered Co doped ZnO diluted magnetic semiconductor for spintronic applications; L.PrušákováaP.ŠuttaaR.MedlínaA.Vinczeb; Vacuum Volume 166, August 2019, Pages 32-36
DOI: 10.1016/j.vacuum.2019.04.038
Structural analysis of silicon nanostructures obtained from thermal annealing of PVD deposited SRO/SiO2 multilayers;L.Prušáková, P.Šutta, R.Medlín, A.Vincze; Vacuum Volume 166, August 2019, Pages 32-36
DOI:10.1016/j.vacuum.2019.04.038
Spin wave stiffness and exchange stiffness of doped permalloy via ab initio calculations;O. Šipr, S. Mankovsky, and H. Ebert; Phys. Rev. B 100, 024435
DOI:10.1103/PhysRevB.100.024435
Topological electronic structure and Rashba effect in Bi thin layers; K Hricovini, M C Richter, O Heckmann, L Nicolaï, J-M Mariot and J Minár; Journal of Physics: Condensed Matter, Volume 31, Number 28
DOI:10.1088/1361-648X/ab1529
Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si2N6](10-) or [Ge2N6](10-) units; Robin Niklaus, ORCID logo a Ján Minár,b Philipp Strobel,c Peter J. Schmidtc and Wolfgang Schnick; Dalton Transactions
DOI:10.1039/c9dt01158g
First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties; Madiha Makhdoom, Muhammad Imran Jamil, Sikander Azam, Muhammad Irfan, Zeesham Abbas, Banat Gul, Saleem Ayaz Khan & Xiaotian Wang ; Journal of the Korean Physical Society volume 74, pages1140–1145 (2019)
DOI:10.3938/jkps.74.1140
Insight into the Optoelectronic and Thermoelectric Properties of Mn Doped ZnTe from First Principles Calculation; Wilayat Khan 1,Sikander Azam 2ORCID,Inam Ullah 3,Malika Rani 4,Ayesha Younus 5,Muhammad Irfan 3,Paweł Czaja 6ORCID andIwan V. Kityk; Crystals 2019, 9(5), 247
DOI: 10.3390/cryst9050247
Effect of S and Se replacement on electronic and thermoelectric features of BaCu2GeQ4 (Q = S, Se) chalcogenide crystals; Sikander Azam, Muhammad Irfan, Zeesham Abbas, Saleem Ayaz Khan, I.V.Kityk, Tanzila Kanwal, M.Sohail, Shabbir Muhammad, Abdullah G.Al-Sehemi; Journal of Alloys and Compounds Volume 790, 25 June 2019, Pages 666-674
DOI:10.1016/j.jallcom.2019.03.206
Highly absorbent cubic structured Silicon-monochalcogenides: Promising materials for photovoltaic applications; Bakhtiar Ul Haq, S.AlFaify, R.Ahmedb, Faheem K.Butt, A.Shaari, Saleem Ayaz Khan, A.Laref, Aijaz Rasool Chaudhryg; Ceramics International Volume 45, Issue 7, Part A, May 2019, Pages 8971-8978
DOI: 10.1016/j.ceramint.2019.01.228
Valence band hard x-ray photoelectron spectroscopy on 3d transition-metal oxides containing rare-earth elements; D. Takegami, L. Nicolaï, T. C. Koethe, D. Kasinathan, C. Y. Kuo, Y. F. Liao, K. D. Tsuei, G. Panaccione, F. Offi, G. Monaco, N. B. Brookes, J. Minár, and L. H. Tjeng; Phys. Rev. B 99, 165101 – Published 2 April 2019
DOI: 10.1103/PhysRevB.99.165101
Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, Rb, and Cs) compounds; Abdul Ahad Khan1, Wilayat Khan2,3, A Khan1, A Laref4, Aurang Zeb5 and G Murtaza; Materials Research Express, Volume 6, Number 6
DOI: 10.1088/2053-1591/ab07ea
Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases; Fazle Subhan, Sikander Azam, Gulzar Khan, Muhammad Irfan, Shabbir Muhammad, Abdullah G.Al-SehemieS.H.NaqibfR.Khenata, Saleem Ayaz Khan, I.V.Kityki Bin Amin; Journal of Alloys and Compounds Volume 785, 15 May 2019, Pages 232-239
DOI:10.1016/j.jallcom.2019.01.140
Effects of anion replacement on the physical properties of CaCd2X2 (X = P, As, Sb, Bi); Syed Hatim Shah, Wilayat Khan, A.LarefeG.Murtazaf; Journal of Physics and Chemistry of Solids Volume 127, April 2019, Pages 81-87
DOI: 10.1016/j.jpcs.2018.12.013
Computational investigations on band structure and electronic features of chromium-based carbides and nitride Cr3PX (X = C and N) through the FP-APW plus LO approach;  T.Seddik, G.Uğur, F.Soyalp, R.Khenata, Deo Prakash, I.V.Kityke, Saleem Ayez Khan, A.Bouhemadou, S.Bin-Omran, D.P.RaiiK.D.Verma; Superlattices and Microstructures Volume 109, September 2017, Pages 1-12
DOI:10.1016/j.spmi.2016.11.027
Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4]; Sikander Azam, Saleem Ayaz Khan and Souraya Goumri-Said; Semiconductor Science and Technology, Volume 32, Number 5
DOI:10.1088/1361-6641/aa62bd
Predicted Thermoelectric Properties of the Layered XBi4S7 (X = Mn, Fe) Based Materials: First Principles Calculations; Sikander Azam, Saleem Ayaz Khan, Souraya Goumri-Said & Mohammed Benali Kanoun; Journal of Electronic Materials volume 46, pages23–29 (2017)
DOI:10.1007/s11664-016-4884-8
Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals; Muhammad Irfana, Sikander Azam, Safdar Hussain, Saleem Ayaz Khan, Ali Zaheer, I.V.Kityk, Shabbir Muhammad, Abdullah G.Al-Sehemi; Physica B: Condensed Matter Volume 545, 15 September 2018, Pages 69-75
DOI: 10.1016/j.physb.2018.05.041
Laser-Induced Reactive Deposition of Nanostructured CoS2- and Co2CuS4-Based Films with Fenton Catalytic Properties; Lukáš Vála, Rostislav Medlín, Martin Koštejn, Stefan Karatodorov, Věra Jandová, Veronika Vavruňková, Tomáš Křenek; EurJIC European Journal of Inorganic Chemistry
DOI:10.1002/ejic.201801403
Electronic structure, optical and thermoelectric properties of CaMgSi1-xCx (x=0, 0.5): an ab-initio study; Shakeel Ahmad Khandy, Wilayat Khan, Ishtihadah Islam, Amel Laref, Muhammad Tanveer, Dinesh C Gupta, Seemin Rubab and S Laref; Materials Research Express, Volume 6, Number 3
DOI:10.1088/2053-1591/aaf7d0
Ba-6(MN4)N2-x (M = Mo-VI/Ta-V), a Subvalent Nitridometalate with Perovskite-like Crystal Structure; Matthias Wörsching, Sarah-Kristin Fricke, Ján Minár, Robin Niklaus, Constantin Hoch; ZAAC
DOI: 10.1002/zaac.201800400
4D texture of circular dichroism in soft-x-ray photoemission from tungsten; O Fedchenko, K Medjanik, S Chernov, D Kutnyakhov, M Ellguth, A Oelsner, B Schönhense, T R F Peixoto, P Lutz, C-H Min; New Journal of Physics, Volume 21, January 2019
DOI: 10.1088/1367-2630/aaf4cd

4D texture of circular dichroism in soft-x-ray photoemission from tungsten;Sikander Azam, Muhammad Irfan, Saleem Ayaz Khan, Zaheer Ali, I.V.Kityk, Shabbir Muhammad, Abdullah G.Al-Sehemifg; Journal of Alloys and Compounds Volume 771, 15 January 2019, Pages 1072-1079
DOI: 10.1016/j.jallcom.2018.09.020

Doping induced effect on optical and band structure properties of Sr2Si5N8 based phosphors: DFT approach; Sikander Azam, Muhammad Irfan, Saleem Ayaz Khan, Zaheer Alia, I.V.Kityk, Shabbir Muhammad, Abdullah G.Al-Sehemifg; Journal of Alloys and Compounds Volume 771, 15 January 2019, Pages 1072-1079
DOI:10.1016/j.jallcom.2018.09.020

Role of antisite disorder, electron-electron correlations, and a surface valence transition in the electronic structure of CeMnNi4; Pampa Sadhukhan, Sunil Wilfred D′Souza, Vipin Kumar Singh, Rajendra Singh Dhaka, Andrei Gloskovskii, Sudesh Kumar Dhar, Pratap Raychaudhuri, Ashish Chainani, Aparna Chakrabarti, and Sudipta Roy Barman; Phys. Rev. B 99, 035102 – Published 2 January 2019
DOI: 10.1103/PhysRevB.99.035102

Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping; O. Šipr, W. Khan, Y. Joly and J. Minár; J. Synchrotron Rad. (2019). 26, 152-158
DOI: 10.1107/S1600577518016144

Electronic structure and thermoelectric properties of PbS1-Te-x(x) (x=0, 0.25, 0.50, 0.75, 1.0) alloys: Ab initio study; O. Šipr, W. Khan, Y. Joly and J. Minár; J. Synchrotron Rad. (2019). 26, 152-158
DOI: 10.1107/S1600577518016144

Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A(2)V(2)O(7) (A= Fe and Co) compounds;Muhammad Irfan, Sikander Azam, Safdar Hussain, Saleem Ayaz Khan, M.Sohail, Madiha Makhdoom, Zaheer Alib, I.V.Kityk, Shabbir Muhammad, Abdullah G.Al-Sehemi; Journal of Alloys and Compounds
Volume 766, 25 October 2018, Pages 536-545
DOI: 10.1016/j.jallcom.2018.06.318

Identification of electrical properties in individual thickness layers in aluminium-doped zinc oxide films sputtered at 100 degrees C;Petr Novák, Jan Očenášek, Tomáš Kozák, Jarmila Savkováa; Thin Solid Films
Volume 660, 30 August 2018, Pages 471-476
DOI: 10.1016/j.tsf.2018.06.036

Enhanced thermoelectric properties of ASbO(3) due to decreased band gap through modified becke johnson potential scheme;Muhammad Irfan, Sikander Azam, Safdar Hussain,Saleem Ayaz Khan, M.Sohail, Manzoor Ahmad, Souray Goumri-Said; Journal of Physics and Chemistry of Solids
Volume 119, August 2018, Pages 85-93
DOI: 10.1016/j.jpcs.2018.03.010

Impact of sublayer thickness and annealing on silicon nanostructures formation in alpha-Si:1-1/alpha-SiNx:H superlattices for photovoltaics;Pavel Calta, Pavol Šutta, Rostislav Medlín, Marie Netrvalová; Vacuum
Volume 153, July 2018, Pages 154-161
DOI: 10.1016/j.vacuum.2018.04.009

Effects of compressed strain on thermoelectric properties of Cu3SbSe4;Muhammad Irfan,Zeesh Abbas, Saleem Ayaz Khan, Mohammad Sohail, Malika Ranid, Sikander Azam, I.V.Kityk; Journal of Alloys and Compounds
Volume 750, 25 June 2018, Pages 804-810
DOI: 10.1016/j.jalleorn.2018.03.310

Optoelectronic and Thermoelectric Properties of Bi2OX2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices; Sikander Azam, Saleem Ayaz Khan, Souraya Goumri-Said; Journal of Electronic Materials 47(6)
DOI: 10.1007/s11664-018-6092-1

KOB 18_Weinelt_Bi2Se3_PhysRevB.98.155406

Origin of spin-polarized photocurrents in the topological surface states of Bi2Se3; A. S. Ketterl, S. Otto, M. Bastian, B. Andres, C. Gahl, J. Minár, H. Ebert, J. Braun, O. E. Tereshchenko, K. A. Kokh, Th. Fauster, and M. Weinelt; PHYSICAL REVIEW B 98, 155406 (2018)

DOI:10.1103/PhysRevB.98.155406

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AMS18_APCOM_STO_alarab2018

Study and characterization of SrTiO3 surface; Fatima Alarab, Ján Minár, Pavol Šutta, Lucie Prušáková, Rostislav Medlín, Olivier Heckmann, Christine Richter,
and Karol Hricovini; American Institute of Physics

DOI:doi.org/10.1063/1.5048853

pdf

BME18_Phys_Reports_740_1

Correlation, temperature and disorder: Recent developments
in the one-step description of angle-resolved photoemission; Jürgen Braun , Ján Minár , Hubert Ebert; Physics Reports 740 (2018) 1–34

DOI:10.1016/j.physrep.2018.02.007

pdf

BMW 18_Fe3O4_Battiato_PhysRevLett.121.077205

Distinctive Picosecond Spin Polarization Dynamics in Bulk Half Metals; M. Battiato, J. Minár, W. Wang, W. Ndiaye, M. C. Richter, O. Heckmann, J.M.Mariot,F. Parmigiani, K. Hricovini and C. Cacho; PHYSICAL REVIEW LETTERS 121, 077205 (2018)

DOI: 10.1103/PhysRevLett.121.077205

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DBJ 18_Dakhel_JourAllComp_Cd_Al_inZnO

Effect of (Cd, Al) Co-doping and hydrogenation on the long-range ferromagnetic ordering of ZnO: Experimental and DFT studies; A.A. Dakhel, M. Bououdina, A. Jaafar, W. Khan, S. Azam, J. Minar, M.B. Kanoun, S.
Goumri-Said; Journal of Alloys and Compounds

DOI: 10.1016/j.jallcom.2018.04.221

pdf 

DMEC18_FeNi_Benea_benea2018

Magnetic Compton profiles of disordered Fe0.5Ni0.5 and ordered FeNi alloys; D. Benea, J. Minár, H. Ebert, and L. Chioncel; PHYSICAL REVIEW B 97, 144408 (2018)

DOI: 10.1103/PhysRevB.97.144408

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heckmann2018

Quasi 1D structures at the Bi/InAs(100) surface; Olivier Heckmann, Maria Christine Richter, Jean-Michel Mariot, Laurent Nicolaï, Ivana Vobornik, Weimin Wang, Uros Djukic, and Karol Hricovini; American Institute of Physics

DOI:doi.org/10.1063/1.5048869

pdf

KFN 17_Krempasky_1-s2.0-S0022369717314531-main

Spin-resolved electronic structure of ferroelectric α-GeTe and
multiferroic Ge1-xMnxTe; J. Krempaský, M. Fanciulli, N. Pilet, J. Minar , W. Khan, M. Muntwiler, F. Bertran, S. Muff, A.P. Weber, V.N. Strocov, V.V. Volobuiev, G. Springholz, J.H. Dil; Journal of Physics and Chemistry of Solids xxx (2017) 1–8

DOI:doi.org/10.1016/j.jpcs.2017.11.010

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KHMA17_Walayat_JourElctronicMat

Electronic and Thermoelectric Properties of Ternary Chalcohalide Semiconductors: First Principles Study;WILAYAT KHAN, SAJJAD HUSSAIN, JAN MINAR and SIKANDER AZAM; Journal of ELECTRONIC MATERIALS

DOI: 10.1007/s11664-017-5884-z

pdf

KOB 18_Weinelt_Bi2Se3_PhysRevB.98.155406

Origin of spin-polarized photocurrents in the topological surface states of Bi2Se3; A. S. Ketterl, S. Otto, M. Bastian, B. Andres, C. Gahl, J. Minár, H. Ebert, J. Braun, O. E. Tereshchenko, K. A. Kokh, Th. Fauster and M. Weinelt; PHYSICAL REVIEW B 98, 155406 (2018)

DOI: 10.1103/PhysRevB.98.155406

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NGK 18_GaMnAs_nemsak_NatCom

Element- and momentum-resolved electronic structure of the dilute magnetic semiconductor manganese doped gallium arsenide; Slavomír Nemšák, Mathias Gehlmann, Cheng-Tai Kuo, Shih-Chieh Lin, Christoph Schlueter, Ewa Mlynczak, Tien-Lin Lee, Lukasz Plucinski, Hubert Ebert, Igor Di Marco, Ján Minár, Claus M. Schneider & Charles S. Fadley; NATURE COMMUNICATIONS  (2018) 9:3306 

DOI: 10.1038/s41467-018-05823-z 

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NM18_APCOM_Ag_nicola2018

XPS limit in soft X-ray photoemission spectroscopy of Ag(001); Laurent Nicolaï, and Ján Minár; American Institute of Physics

DOI:10.1063/1.5048885

pdf

XZH 18_Cohen_PhysRevLett.121.096601

Thermal Conductivity and Electrical Resistivity of Solid Iron at Earth’s Core
Conditions from First Principles; Junqing Xu, Peng Zhang, K. Haule, Jan Minar, Sebastian Wimmer, Hubert Ebert and R. E. Cohen; PHYSICAL REVIEW LETTERS 121, 096601 (2018)

DOI: 10.1103/PhysRevLett.121.096601

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EBMM18_CPA_alloy_analogy_Book_Springer

Treatment of Thermal Effects by Meansof the Alloy Analogy Model; Hubert Ebert, Jürgen Braun, Ján Minár and Sergiy Mankovsky; book springer

pdf 

MSBE18_KKR_Book_Springer

Implementation of Exact Diagonalizationin KKR+DMFT; Ján Minár, Igor Di Marco and Jindrich Kolorenc; book springer

pdf

MMK18_ED_KKR_Book_Springer

KKR Green’s Function Method in Reciprocaland Real Space; Ján Minár, Ondrej Šipr, Jürgen Braun and Hubert Ebert; book springer

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LMB 18_Ag_CMS_Jourdan_jphysd_appl_phys

Signature of a highly spin polarized resonance state at Co2MnSi(0 0 1)/Ag(0 0 1) interfaces; Christian Lidig, Jan Minár, Jürgen Braun, Hubert Ebert, Andrei Gloskovskii, Alexander Kronenberg, Mathias Kläui and Martin Jourdan;Journal of Physics D: Applied Physic

DOI:10.1088/1361-6463/aab1cf

pdf

VMS 18_CuMnAs_Vyborny_PhysRevB.97.125109

Band structure of CuMnAs probed by optical and photoemission spectroscopy; M. Veis, J. Minár, G. Steciuk, L. Palatinus, C. Rinaldi, M. Cantoni, D. Kriegner, K. K. Tikuišis, J. Hamrle, M. Zahradník, R. Antoš, J.Železný, L.Šmejkal, X. Marti, P. Wadley, R. P. Campion, C. Frontera, K. Uhlířová, T. Duchoň, P. K užel, V. Novák, T. Jungwirth, and K. Výborný; PHYSICAL REVIEW B97, 125109 (2018)

DOI:10.1103/PhysRevB.97.12510

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KHMA17_Walayat_JourElctronicMat

Electronic and Thermoelectric Properties of TernaryChalcohalide Semiconductors: First Principles Study; WILAYAT KHAN, SAJJAD HUSSAIN, JAN MINAR , SIKANDER AZAM; Journal of ELECTRONIC MATERIAL; 

DOI: 10.1007/s11664-017-5884-z

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VM18_jsr_18_broadening

Finite lifetime broadening of calculated X-ray absorptionspectra: possible artefacts close to the edge; Ondrej Sipr, Jirı Vackar Jan Minar; J. Synchrotron Rad.(2018).25, 523–528

DOI: 10.1107/S1600577518000048

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NFF 17_PNAS_BaCr2As2_Fink

Observation of a remarkable reduction of correlationeffects in BaCr2As2by ARPES; Jayita Nayaka, Kai Filsingera, Gerhard H. Fechera, Stanislav Chadova, Jan Minar, Emile D. L. Rienks, Bernd Buchner, Stuart P. Parkine, Jorg Finka,Claudia Felser; PNAS Early Editi

DOI: 10.1073/pnas.17022

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HKM 17_Hanault_FeTiO3_InorgChem

Local vs Nonlocal States in FeTiO3Probed with 1s2pRIXS:Implications for Photochemistr; Myrtille O. J. Y. Hunault, Wilayat Khan, Jan Minar, Thomas Kroll, Dimosthenis Sokaras, Patric Zimmermann, Mario U. Delgado-Jaime, Frank M. F. de Groot;  2017 American Chemical Soc

DOI:10.1021/acs.inorgchem.7b00938

pdf

HNMS18_Hausler_Schnick_Chemistry_a_European_Journal

AmmonothermalSynthesisand OpticalPropertiesof TernaryNitrideSemiconductorsMg-IV-N2,Mn-IV-N2and Li-IV2-N3(IV=Si, Ge); JonasH-usler, RobinNiklaus,Jan Minar, and WolfgangSchnick; Chem.Eur.J.2018,24,1686 –1693

DOI:10.1002/chem.201704973

pdf

Medlin-Minar-structural_and_electronic_properties_of_ti_doped_zno_xrd_tem_eels_and_abinitio_simulations

Structural and Electronic Properties of Ti Doped ZnO: XRD, TEM, EELS and Abinitio
Simulations; Medlin Rostislav, Minar Jan, Sutta Pavol, Khan Wilayat, Sipr Ondrej, Novak Petr, Netrvalova Marie; Microsc. Microanal. 23 (Suppl 1), 2017

DOI:10.1017/S1431927617009096

pdf

Malek-Medlin-Article-1-s2.0-S1751616117303181-main

The effect of annealing temperature on the properties of powder metallurgy
processed Ti-35Nb-2Zr-0.5O alloy; Jaroslav Málek, František Hnilica, Jaroslav Veselý, Bohumil Smola, Rostislav Medlínd; Journal of the Mechanical Behavior of
Biomedical Materials

DOI:/10.1016/j.jmbbm.2017.07.032

pdf

ocenasek_2017_JAP

Comment on “Peak temperatures from Raman Stokes/anti-Stokes ratios during laser heating by a Gaussian beam”;Jan Očenášek; Journal of Applied Physics

DOI:/10.1063/1.4979535

pdf

DBK 17_Derondeau_et_al-2017-Scientific_Reports

Fermi surface and effective masses in photoemission response of the (Ba1−xKx)Fe2As2 superconductor; Gerald Derondeau, Federico Bisti , Masaki Kobayashi, Jürgen Braun, Hubert Ebert, Victor A. Rogalev , Ming Shi, Thorsten Schmitt, Junzhang Ma, Hong Ding, Vladimir N. Strocov & Ján Minár; SCIeNtIfIC ReportS

DOI:10.1038/s41598-017-09480-y

pdf

KG 07_10.1016

Magnetic and electronic properties of Neptunium chalcogenides from GGA+U
+SOC and DFT investigations; Wilayat Khan, Souraya Goumri-Said; Journal of Magnetism and Magnetic Materials (2017)

DOI:10.1016/j.jmmm.2017.01.073

pdf

ABBO_2017

First principles study of magnetic and electronic properties of A2BB0O6
(A = Ba, Sr) (BB0 = FeRe, MnMo, and MnRe) double perovskites; Shabir Ali, Wilayat Khan, G. Murtaza, M. Yaseen, Shahid M. Ramay, Asif Mahmood; Journal of Magnetism and Magnetic Materials (2017)

DOI: 10.1016/j.jmmm.2017.05.035

pdf

Np2X5_2017

Magnetic and electronic properties of Neptunium chalcogenides from
GGA + U + SOC and DFT investigations; Wilayat Khan, Souraya Goumri-Said; Journal of Magnetism and Magnetic Materials (2017)

DOI: 10.1016/j.jmmm.2017.01.073

pdf

SMC 17_ultramicroscopy_Ir111

Spin-Filtered Time-of-Flight k-Space Microscopy of Ir Ð Towards the
ÒCompleteÓ Photoemission Experiment; G. Sch¬onhense , K. Medjanik , S. Chernov , D. Kutnyakhov , O. Fedchenko , M. Ellguth , D. Vasilyev , A. Zaporozhchenko-Zymakov«a , D. Panzer , A. Oelsner , C. Tusche , B. Sch¬onhense , J. Braun , J. Min« ar , H. Ebert , J. Viefhaus , W. Wurth , H.J. Elmers; Ultramicroscopy (2017)

DOI: 10.1016/j.ultramic.2017.06.025

pdf

MEC17_FO1346_epjst

A self-consistent, relativistic implementation of the LSDA+DMFT method;J. Minar1,a, H. Ebert2, and L. Chioncel3,4; Eur. Phys. J. Special Topics 226, 2477–2498 (2017)

DOI: 10.1140/epjst/e2017-70047-5

pdf

Ocenasek_ASS_2017

Kinetics of the laser-induced solid phase crystallization of amorphoussilicon—Time-resolved Raman spectroscopy and computersimulations; Applied Surface Science 392 (2017) 867–871

DOI:10.1016/j.apsusc.2016.09.053

pdf

Varillas 2017 acta

Unraveling deformation mechanisms around FCC and BCC nanocontacts through slip trace and pileup topography analyses, Acta Materialia 125 (2017) 431e441

DOI: 10.1016/j.actamat.2016.11.067

pdf

SBB 17_Ir001_Schaefer_PhysRevB.95.104423

Vectorial spin polarization detection in multichannel spin-resolved photoemission pectroscopy using an Ir(001) imaging spin filter;PHYSICAL REVIEW B 95, 104423 (2017)

DOI: 10.1103/PhysRevB.95.104423

pdf

NMHS17_Niklaus_LED_10.1039@c6cp08764g

First-principle and experimental characterization of the electronic properties of CaGaSiN3 and CaAlSiN3: Impact of chemical disorder;Robin Niklaus,a Jan Minár, Jonas Häuslera and Wolfgang Schnick; 

DOI: 10.1039/x0xx00000x

pdf

KME 17_Salem_CPA_PhysRevB.95.014408

Local environment effects in the magnetic properties and electronic
structure of disordered FePt; Saleem Ayaz Khan, Jan Minar, Hubert Ebert, Peter Blaha, and Ondrej Sipr; PHYSICAL REVIEW B 95, 014408 (2017)

DOI: 10.1103/PhysRevB.95.014408

pdf

ISSE2017_Abstract_A_Shtereva

Electrical and optical characterization of sputtered ZnO:Ga thin films doped with nitrogen; Krasimira Shtereva, Vladimir Tvarozek, Jaroslav Kovac, Ivan Novotny, Ondrej Szabo, Marian Vojs, Sona Kovacova; 

pdf

FVM 17_Dil_spin_pol_dyn_PhysRevLett.118.067402_supplement

Spin polarization and attosecond time delay in photoemission from spin degenerate states of solids; Mauro Fanciulli, Henrieta Volfova, Stefan Muff, Jurgen Braun,
Hubert Ebert, Jan Minar, Ulrich Heinzmann, J. Hugo Dil; Supplemental material

pdf

DZB 17_Bi2Se3_Unoccupied_Donath_PhysRevB.95.115401

Unraveling the spin structure of unoccupied states in Bi2Se3; Christian Datzer, Anna Zumbulte, Jurgen Braun, Tobias Forster, Anke B. Schmidt, Jianli Mi, Bo Iversen, Philip Hofmann, Jan Minar, Hubert Ebert, Peter Kruger, Michael Rohlfing, and Markus Donath; PHYSICAL REVIEW B 95, 115401 (2017)

DOI: 10.1103/PhysRevB.95.115401

pdf

CMME17_Gd_Chadova_PhysRevB.95.125109

Impact of finite temperatures on the transport properties of Gd from first principles
K. Chadova, S. Mankovsky, J. Min´ar, H. Ebert; PHYSICAL REVIEW B 95, 125109 (2017)

DOI: 10.1103/PhysRevB.95.125109

pdf

BBK 17_Barriga_Bi2Te3_Dynamik_PhysRevB.95.125405

Subpicosecond spin dynamics of excited states in the topological insulator Bi2Te3;
J. S´anchez-Barriga, M. Battiato, M. Krivenkov, E. Golias, A. Varykhalov, A. Romualdi,
L. V. Yashina, J. Min´ar, O. Kornilov, H. Ebert, K. Held, and J. Braun; PHYSICAL REVIEW B 95, 125405 (2017)

pdf

Abstract_ICTF 17_11

Formation of gold nanoisland arrays by sputtering; V. Tvarozek, O. Szabo, I. Novotny, P. Sutta1; 

pdf

pub1

Hyperfine fields in the BaFe2As2 family and their relation to the magnetic moment; Gerald Derondeau,Ján Minár, Hubert Ebert; PHYSICAL REVIEW B 94, 214508 (2016) 

DOI: 10.1103/PhysRevB.94.214508

pdf

Electronic, optical and thermoelectric properties of SnGa2GeX6 (X = S, Se) compounds; Naveed Yousaf, Wilayat Khan, Shah Haider Khan, M.Yaseen, A.Laref, G.Murtaza; Journal of Alloys and Compounds
Volume 737, 15 March 2018, Pages 637-645

DOI: 10.1039/C6CP08764G

First-principle and experimental characterization of the electronic properties of CaGaSiN3 and CaAlSiN3: Impact of chemical disorder; Robin Niklaus, Jan Minar, Jonas Häusler, Wolfgang Schnick; Physical Chemistry Chemical Physics 19(13)

DOI:10.1039/C6CP08764G

Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations; Robert Cimrman, Matyáš Novák, Radek Kolmanc, MiroslavTůma, Jiří Plešek, Jiří Vackář; Applied Mathematics and Computation
Volume 319, 15 February 2018, Pages 138-152

DOI: 10.1016/j.amc.2017.02.023

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg-IV-N2 , Mn-IV-N2 and Li-IV2 -N3 (IV=Si, Ge); Jonas Häusler, Robin Niklaus, Ján Minár, Wolfgang Schnick; Chemistry
. 2018 Feb 1;24(7):1686-1693

DOI: 10.1002/chem.201704973

TaS3 Nanofibers: Layered Trichalcogenide for High-Performance Electronic and Sensing Carmen C. Mayorga-Martinez, Zdeněk Sofer, Jan Luxa, Štěpán Huber, David Sedmidubský, Petr Brázda, Lukáš Palatinus, Martin Mikulics, Petr Lazar⊥, Rostislav Medlín, Martin Pumera; Cite this: ACS Nano 2018, 12, 1, 464–473
DOI: 10.1021/acsnano.7b06853
Ab Initio Investigation of the Structural, Electronic and Optical Properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) Compounds; Kin Mun Wong, Wilayat Khan, M. Shoaib, Umar Shah, Shah Haider Khan & G. Murtaza; Journal of Electronic Materials volume 47, pages566–576 (2018)
DOI: 10.1007/s11664-017-5805-1
Band structure features, chemical bonding and optical properties of Zn3X2 (X = N, P, As) compounds; Mazhar Ullaha, G.Murtaza, M.Yaseen, Saleem Ayaz Khan; Journal of Alloys and Compounds
Volume 728, 25 December 2017, Pages 1226-1234
DOI: 10.1016/j.jallcom.2017.09.100
Polymorph phosphor SrSi2O2N2:Eu2+ optoelectronic properties for highly efficient LED: ab-initio calculations; Sikander Azam, Saleem Ayaz Khan, Souray, Goumri-Saidc; Materials Today Communications
Volume 13, December 2017, Pages 263-268
DOI: 10.1016/j.mtcomm.2017.10.003
Tailoring the electronic structure and optical properties of cadmium-doped zinc oxides nanosheet; S Ayaz Khan, S Azam, MB Kanoun, G Murtaza; Cogent Physics Volume 4, 2017 - Issue 1
DOI: 10.1080/23311940.2017.1391734
DFT study of optoelectronic and magnetic properties of iron-containing diamond-like materials Ag2FeSiS4, Li2FeSnS4, and Li2FeGeS4; Sikander Azam, Saleem Ayaz Khan, Souray, Goumri-Said; Solid State Sciences
Volume 72, October 2017, Pages 71-79
DOI: 10.1016/j.solidstatesciences.2017.08.004
Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs; Syed Sarmad Ali Shah, Afzal Khan, Shah Haidar Khan, Nisar Muhammad, Saleem Ayaz Khan, M Gulbahar Ashiq and G Murtaza; Materials Research Express
DOI: 10.1088/2053-1591/aa817a
Structural, elastic, optoelectronic and magnetic properties of CdHo2S4 spinel: a first-principle study; I HATRAF, O MERABIHA, T SEDDIK, H BALTACHE, R KHENATA, R AHMED,
SALEEM A KHAN, A BOUHEMADOU, SIKANDER AZAM and S BIN OMRAN;Indian Academy of Sciences
DOI: 10.1007/s12034-017-1482-1
Specific features investigation of the AE2ZnN2 (AE=Ca, Sr, Ba) compounds from indirect to direct band gap: DFT study; Abdul Basita, G.Murtaz, AsifMahmood, Saleem Ayaz Khand, M.Aneel, Abdullah YareKin, MunWong; Materials Science in Semiconductor Processing
Volume 57, January 2017, Pages 116-123
DOI: 10.1016/j.mssp.2016.10.008
Influence of strain on specific features of MoX2 (X = S, Se, Te) monolayers; Iqtidar Ahmada, Shujaat Ali Khan, Muhammad Haneef, Ismail Shahid, Haleem Ud Din, Saleem Ayaz Khan, Bin Amina; Physica B: Condensed Matter Volume 545, 15 September 2018, Pages 113-118
DOI: 10.1016/j.physb.2018.05.034
Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme; Muhammad Irfan, Sikander Azam, Safdar Hussain, Saleem Ayaz Khan, M.Sohail, ManzoorAhmad, Souray Goumri-Saide; Journal of Physics and Chemistry of Solids
Volume 119, August 2018, Pages 85-93
DOI: 10.1016/j.jpcs.2018.03.010
Electronic structure of the dilute magnetic semiconductor Ga1-xMnxP from hard x-ray photoelectron spectroscopy and angle-resolved photoemission; A. Keqi, M. Gehlmann, G. Conti, S. Nemšák, A. Rattanachata, J. Minár, L. Plucinski, J. E. Rault, J. P. Rueff, M. Scarpulla, M. Hategan, G. K. Pálsson, C. Conlon, D. Eiteneer, A. Y. Saw, A. X. Gray, K. Kobayashi, S. Ueda, O. D. Dubon, C. M. Schneider, and C. S. Fadley; PHYSICAL REVIEW B
DOI: 10.1103/PhysRevB.97.155149
Optoelectronic and Thermoelectric Properties of Bi2OX2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices; Sikander Azam, Saleem Ayaz Khan, Souraya Goumri-Said; Journal of Electronic Materials 47(6)
DOI: 10.1007/s11664-018-6092-1

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