The atomic and electronic structure of the TiO2- and BaO-terminated BaTiO3(0 0 1) surfaces in a paraelectric phase

Surface Science

Volumn 550, Issue 1-3, 2004, Pages 73-80

  Xue, X Y ^a   Wang, C L ^a   Zhong, W L ^a  

^a 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; BOUNDARY CONDITIONS; CHEMICAL BONDS; CRYSTAL ATOMIC STRUCTURE; ELECTRIC FIELDS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; OPTIMIZATION; POLARIZATION; RELAXATION PROCESSES; SCHEMATIC DIAGRAMS; STOICHIOMETRY; SURFACE PHENOMENA; TITANIUM DIOXIDE;

AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; LOCAL DENSITY APPROXIMATIONS (LDA); SURFACE ELECTRONIC PHENOMENA; SURFACE RELAXATION AND RECONSTRUCTION; SURFACE RUMPLING;

BARIUM COMPOUNDS;

EID: 0942278655     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2003.12.016     Document Type: Article

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