Systematic trends in (0 0 1) surface ab initio calculations of ABO3 perovskites
作者： R.I. Eglitis , A.I. Popov
DOI: 10.1016/J.JSCS.2017.05.011
关键词: Computational chemistry 、 Band gap 、 Population 、 Perovskite (structure) 、 Ab initio quantum chemistry methods 、 Crystal 、 Relaxation (NMR) 、 Chemistry 、 Chemical bond 、 Condensed matter physics 、 Surface layer
摘要: … computer code, ab initio calculations for main ABO 3 perovskite (0 0 … For ABO 3 perovskite (0 0 1) surfaces, with a few exceptions, … The relaxation of (0 0 1) surface metal atoms for ABO 3 …
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