First-principles study on the (0 0 1) surface of cubic PbZrO3 and PbTiO3

Surface Science

Volumn 585, Issue 1-2, 2005, Pages 75-84

  Wang, Yuan Xu ^a,b   Arai, M ^a   Sasaki, T ^a   Wang, C L ^b   Zhong, W L ^b  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b SHANDONG 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

APPROXIMATION THEORY; BAND STRUCTURE; ELECTRONIC STRUCTURE; FERROELECTRICITY; PEROVSKITE; QUANTUM THEORY;

AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; CHARGE DENSITY; SURFACE ELECTRONIC PHENOMENA; SURFACE RELAXATION AND RECONSTRUCTION;

LEAD COMPOUNDS;

EID: 19844378944     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.04.015     Document Type: Article

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