Invited Speaker

Dr. Roberts Eglitis

Dr. Roberts Eglitis

Leading researcher at the Institute of Solid State Physics
University of Latvia, Latvia
Speech Title: First principles calculations of bulk and (001) surface F-centers in ABO3 perovskites as well as ABO3 perovskite and ReO3 surfaces

Abstract: We analyze the systematic trends in BaTiO3, SrTiO3, SrZrO3 and PbZrO3 bulk as well as very rarely performed (001) surface F-center ab initio calculations [1,2]. The nearest neighbour atomic displacements around the bulk F-center in the ABO3 perovskites are considerably smaller than the relevant neighbour atomic dispalcements around the (001) surface F-centers. The F-center electrons are more delocalized for the ABO3 perovskite (001) surface F-center than for the bulk F-center. The calculated formation energy difference between the BaTiO3, SrTiO3, SrZrO3 and PbZrO3 bulk and (001) surface F-centers triggers the F-center segregation from the bulk towards the (001) surface.

Keywords: Ab initio Calculations; ABO3 Perovskites; Surfaces; F-centers

1. R.I. Eglitis and S. Piskunov, Comput. Condens. Matter 7, 1-6 (2016)
2. M. Sokolov, R.I. Eglitis, S. Piskunov and Y.F. Zhukovskii, Int. J. Mod. Phys. B 31, 1750251 (2017)
3. R.I. Eglitis and D. Vanderbilt, Phys. Rev. B 76, 155439 (2007)
4. R.I. Eglitis and D. Vanderbilt, Phys. Rev. B 77, 195408 (2008)
5. R.I. Eglitis and D. Vanderbilt, Phys. Rev. B 78, 155420 (2008)
6. R.I. Eglitis, Applied Surface Science 358, 556-562 (2015)
7. R.I. Eglitis and A.I. Popov, J. Saudi Chem. Soc. 22, 459-468 (2018)
8. R.I. Eglitis, J. Kleperis, J. Purans, A.I. Popov and Ran Jia, Journal of Materials Science 55, 203-217 (2020)


Biography: Roberts Eglitis, Dr. phys., corresponding member of Latvian Academy of Science, currently is a leading researcher at the Institute of Solid State Physics, University of Latvia. As a visiting scientist Roberts Eglitis around 15 years worked in USA, Germany, Singapore and Sweden. His research interests are connected mostly with Theoretical Solid State Physics. Roberts Eglitis is one of the most highly cited Latvian physicists (cited 3331 times according to the WEB OF KNOWLEDGE DATA basis). His Hirsch index is equal to 33 (H = 33). In 2019 he got the Award for the most significant achievement of Latvian Science in 2019: Roberts Eglitis, Juris Purans, Janis Kleperis, Anatoli Popov and Ran Jia, New Materials for the Energy Storage and Harvesting.