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Computational and experimental design of advanced materials with new functionalities, project No. CZ.02.1.01/0.0/0.0/15.003/0000358, OP RDE 02_15_003 “Excellent Research Teams”

19.7. 2019 Visit of the Minister of MPO and the Deputy Prime Minister doc. Karel HavlíčekD_0-JK3XYAAF_TN


14.11.2018 At the Festive Meeting of the UWB Scientific Council, the strategic partner of the project Prof. Karol Hricovini Honorary Doctorate has received Honorary Doctorate


More information in Czech language:


22.-26. 10. 2018 Ondřej Šipr stayed at the Ludwig-Maximilians-Universität in Munich.

The purpose of the reseach stay was discussions and consultations with
coworkers. Together with Sergey Mankovsky we discussed results
obtained for spin stiffness of doped systems. We agreed that thre is
a good overall agreement between theory and experiment. For a better
understanding of the influence of the dopant it would be useful to
analyzed the trends of the exchange coupling constants directly.
Possible reasons for differences between various methods were
discussed with Hubert Ebert. Further we discussed the trends of
electric conductivity, anomalous Hall conductivity and spin Hall
conductivity with Sebastian Wimmer. We agreed that some of the trends
are intuittively well understandable while others are not. A more
detailed study of the numerical accuracy and convergence of the
calculations appears to be necessary. Physical mechanisms behind the
relevant transport properties were discussed with Hubert Ebert.

July 2018 (one month) Fatima Alarab - Stay: EP4, Julius-Maximillians-Universität Würzburg

report hire

11.-15. 6. 2018 Ondřej Šipr stayed at the Ludwig-Maximilians-Universität in Munich.

During his research stay Ondřej Šipr discussed with Hubert Ebert,
Sergey Mankovsky and Sebastian Wimmer (i) about results for spin
stiffness of metals obtained by different methods and about the
corresponding methodology, (ii) about calculations of
temperature-dependent transport properties in doped alloys and
possible physical interpretation, and (iii) about possible
implementation of new exchange-correlation functionals in the SPRKKR
code. The discussions helped to identify critical points in
respective areas and to set directions and targets for further

Rostislav Medlín from NTC have lecture about quantum dots and spectroscopic Ab-Initio simulations

TEM in Materials Sciences meeting, which took place April 24-25 in Brno, contributed to the sharing of current experience with Transmission Electron Microscopy (TEM) in the areas of microscopic research of advanced materials and technologies.

Rostislav Medlín from the New Technologies Institute of Technology - Research Center presented the results of the basic TEM research on II and III. generation of Silicon based Solar Cells and TCO. Nanostructured Si using quantum dots have possibilities to change the bandwidth of thin film silicon materials for solar cells and Ab-initio simulations can examine the properties of doped ZnO used as a transparent conductive electrode by comparing measured EELS material spectroscopic responses with responses modeling from the first principles.

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The ministry represents the NTC project

The Ministry of Education published an article on its website on the project, which focuses on predicting and researching the properties of new materials. It is the flagship project of New Technologies Research Center (NTC).



CEDAM will be represented during the workshop
Electron and photon spectroscopies of quantum materials:
status and perspectives (EPSQMat2018) where Jan Minar will give invited 
presentation "One step model of ARPES: Photoemission response of 

This workshop is organised on the honor of
Prof. J. Fink who will soon celenbrate his 80-th Birthday.
CEDAM would like to wish Prof. Fink Happy Birthday and would like to 
thank for his longstanding collaboration with us.



Jan Minar, Laurent Nicolai and Rostislav Medlin have been
involved in the proposal called EUSPECLAB within the: Innovative
Training Networks (ITN)
Call: H2020-MSCA-ITN-2018 lead by Prof. Sebilleau (Uni Rennes) . This
proposal involve 9 partners from France, Germany, Switzerland, Sweden,
Belgium as well as two industrial partners. The main objective of this
ITN is to form the next generation of theoretical materials scientists
(physicists and chemists) that are able, both in academic and industrial
laboratories, to calculate, explain, and predict the properties of
matter using cutting edge spectroscopies. This will bridge the
gaps between industrial process, technological progress, and theoretical

Photoelectron Diffraction Modeling within the MsSpec Package

Didier SEBILLEAU, Theory Group, Département Matériaux-Nanosciences, Institut de Physique de Rennes, UMR CNRS-UR1 6251, Université de Rennes-1, France

Date: 16 November 2017
Time: 10:00
Venue: Building G Vědeckotechnický park, Teslova 9a, Pilsen


Comments On Work Fluctuation Theorems And Work Computations inNon-Equilibrium Transformations

This lecture is dedicated to the field of statistical mechanics. It
covers introduction to (i) the work fluctuation theorem (also called
Jarzynski equality) for non-equilibrium transformations, (ii)
consequences of the above theorem and (iii) definitions for work. In the
second part of the talk will be presented force-field molecular dynamicsimulations proposed to estimate the quantity of work according to itsspecific definition.

Date: 9 November 2017
Time: 14:00
Venue: Building C1 Vědeckotechnický park, Teslova 5B, Pilsen


Seminar to present research activities of members / teams EVT project.

Jan Očenášek
Rostislav Medlín
Vladimír Tvarožek
Saleem Ayaz Khan
Wilayat Khan
Ondřej Šipr

Date: 11 July 2017
Time: 14:00
Venue: Building C1 Vědeckotechnický park, Teslova 5, Pilsen

Atomic structure, electron properties and dynamics of hybrid organic-inorganic perovskites

Min-I LEE, Laboratoire de Physique des Solides, Universite Paris Sud, France

Date: 9 October 2017
Time: 14:00
Venue: Building G Vědeckotechnický park, Teslova 9a, Pilsen



Within the project “Computational and Experimental Design of Advanced Materials with new Functionalities” (CEDAMNF) and European COST action EUSPEC, NTC at UWB (Rostislav Medlin and Jan Minar) together with Peter-Grünberg-Institute-6 of Research Center Jülich (Slavomir Nemsak) are organizing the international workshop on photoemission and related techniques - CSPES-2017. This workshop is dedicated to recent experimental and theoretical developments in the field of electronic properties of materials as investigated by photoemission and electron energy loss spectroscopies. It will host over 30 experts from 10 countries of Europe and America. The list of invited speakers includes leading experts in photoemission applications, such as Prof. Charles Fadley from Lawrence Berkeley National Laboratory, Prof. Vladimir Matolin from Charles University in Prague and Dr. Didier Sebilleau from University of Rennes. The workshop will further strengthen the networking between and between the theorists and spectroscopists and empower their common efforts of unraveling underlying fundamental principles imprinted in the electronic structure of materials.

Jan Očenášek:

Host university: Universitat Politècnica de Catalunya (BarcelonaTech)
Host Professor: Jorge Alcala Cabrelles
Visiting Period: 1st - 30th June 2017

The research fellowship was dedicated to the development of atomistic computer simulations for modelling the piezoelectric effect and the flexoelectrix effect. We were exploring capabilities and limitations of the core-shell approach for adding polarizability in a classical force-field atomistic simulations. The work included implementation of a special-order pair potentials providing promising results.

14.-19.6.2017: Jan Minar stayed at LPMS laboratory at University of Cergy-Pontoise close to Paris.

This ARPES laboratory with its director Prof. Hricovini is main experimental partner of CEDAMNF. During this stay we successfully measured XPS on titanium doped ZnO and we finalized experimental configuration of planed CEDAMNF ARPES laboratory.

IMG_20170516_184758197                    IMG_20170516_100410931

29.5. - 9.6.2017 O. Šipr

visit Ludwig-Maximilians-Universität München, Munchen

The aim of the research stay is to start software implementation of the
formalism to calculate x-ray absorption spectra within the linear-response
theory approximation to the time-dependent density functional theory. The
formalism is supposed to be robust and stable enough to enable reliable
calculations of spectra for a variety of materials. Additionally,
discussions about specific problems related to the effect of the
spin-orbit coupling on the electronic structure will be held.

7.6.17 Dr. Slavomír Nemšák  - New ways of looking at solid/liquid interfaces under operating conditions


13.02.17 Researchers from NTC discover how to measure time without the use of clocks (only Czech version)


31.03.2017 Invitation of Cergy Hricovini

pdf - Invitation_31-03-2017_Hricovini_Cergy

20170331_101406  20170331_101336