Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "(001) surfaces"

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Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Eglitis, Roberts I.; Purans, Juris; Popov, Anatoli I.; Bocharov, Dmitry; Chekhovska, Anastasiia; Jia, Ran (MDPI, 2022)

We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In ...