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Simple qualitative rules to study the surface electronic structure of some binary crystals
Author(s) -
Tomášek Mojmír,
Pick Štěpán
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320410
Subject(s) - surface (topology) , simple (philosophy) , binary number , polar , stability (learning theory) , consistency (knowledge bases) , electronic structure , charge (physics) , crystal (programming language) , materials science , surface energy , chemical physics , statistical physics , condensed matter physics , chemistry , physics , mathematics , computer science , geometry , quantum mechanics , philosophy , arithmetic , epistemology , machine learning , programming language
Based on the use of the important qualitative concept of energy‐weighted averages, a few simple rules are formulated that facilitate the analysis of the existence of surface states and enable the estimation of the effect of surface charge self‐consistency on the electronic structure of AB‐type crystal surfaces. Recent theoretical and experimental investigations of the (001) and (111) surfaces of refractory transition metal compounds TiC and TiN are discussed in detail. The problem of the stability of the polar (111) surface of TiC is mentioned.