Просмотр по теме "YAlO3"

Отображаемые элементы 1-2 из 2

First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3

Piskunov, Sergei; Gopejenko, Aleksejs; Pankratov, Vladimir; Isakovica, Inta; Chong-Geng, Ma; Brik, Mikhail G.; Piasecki, Michal; Popov, Anatoli I. (Multidisciplinary Digital Publishing Institute (MDPI), 2021)

In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host ...
Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations

Eglitis, Roberts; Purans, Juris; Popov, Anatoli I.; Jia, Ran (World Scientific Publishing, 2019)

The paper presents and discusses the results of performed calculations for YAlO3 (111) surfaces using a hybrid B3LYP description of exchange and correlation. Calculation results for SrTiO3, BaTiO3 and BaZrO3 (111) as well ...