First-principles study of the (0 0 1) surface of cubic SrZrO3

Surface Science

Volumn 601, Issue 18, 2007, Pages 4092-4096

  Wang, Yuan Xu ^a,b   Arai, Masao ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b HENAN UNIVERSITY   (China)

Author keywords

Ab initio quantum chemical methods and calculations; Surface electronic phenomena (work function, surface potential, surface states, etc.); Surface relaxation and reconstruction

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTROSTATICS; SHRINKAGE; SURFACE RELAXATION; SURFACE STRUCTURE;

AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; ELECTROSTATIC POTENTIAL; FIRST-PRINCIPLES STUDY; RUMPLING; SURFACE ELECTRONIC PHENOMENA;

STRONTIUM COMPOUNDS;

EID: 34548612542     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.04.067     Document Type: Article

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