Structural, electronic properties and stability of the (1 × 1) PbTiO 3 (1 1 1) polar surfaces by first-principles calculations

Applied Surface Science

Volumn 255, Issue 18, 2009, Pages 8145-8152

  Pang, Qing ^a   Zhang, Jian Min ^a   Xu, Ke Wei ^b   Ji, Vincent ^c  

^a SHAANXI NORMAL UNIVERSITY   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

^c UNIVERSITÉ PARIS SUD   (France)

Author keywords

Electronic structure; First principles; PbTiO 3 surface; Relaxation; Stability

Indexed keywords

CALCULATIONS; CONVERGENCE OF NUMERICAL METHODS; ELECTRIC FIELDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LEAD OXIDE; LEAD TITANATE;

ELECTRONIC STRUCTURE CALCULATIONS; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; PROJECTOR AUGMENTED WAVES; RELAXATION; SPACE ELECTRIC FIELDS; STRUCTURAL , ELECTRONIC PROPERTIES; SURFACE NORMAL DIRECTIONS;

TITANIUM;

EID: 67549137223     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2009.05.032     Document Type: Article

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