Ab initio calculations of the CaTiO3 (111) polar surfaces

Solid State Communications

Volumn 149, Issue 43-44, 2009, Pages 1871-1876

  Liu, Wei ^a   Wang, Chuncheng ^a   Cui, Jie ^b   Man, Zhen Yong ^c  

^a YULIN UNIVERSITY   (China)

^b XI'AN UNIVERSITY OF TECHNOLOGY   (China)

^c SHANGHAI INSTITUTE OF CERAMICS   (China)

Author keywords

D. Surface electronic structure; D. Surface energy; D. Surface grand potential; E. Ab initio

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CHEMICAL ENVIRONMENT; D. SURFACE ELECTRONIC STRUCTURE; D. SURFACE ENERGY; D. SURFACE GRAND POTENTIAL; E. AB INITIO; GRAND POTENTIAL; NONSTOICHIOMETRIC; PLANE WAVE; POLAR SURFACES; SURFACE ELECTRONIC STRUCTURES; SURFACE ENERGIES; SURFACE STATE; SURFACE STOICHIOMETRY; TIO; ULTRASOFT PSEUDOPOTENTIALS;

CALCIUM; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; INTERFACIAL ENERGY; STOICHIOMETRY; SURFACE CHEMISTRY; SURFACE TENSION;

SURFACE STRUCTURE;

EID: 70349394087     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2009.08.006     Document Type: Article

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