Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals

International Journal of Quantum Chemistry

Volumn 106, Issue 10, 2006, Pages 2191-2200

  Evarestov, R A ^a   Tupitsyn, I I ^a   Bandura, A V ^a   Alexandrov, V E ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Chemical bonding; Localized orbitals in crystals; Periodic systems; Population analysis; Projection technique; Wannier functions

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; FUNCTIONS; STRONTIUM COMPOUNDS; TIME VARYING SYSTEMS;

CHEMICAL BONDING; LOCALIZED ORBITALS IN CRYSTALS; POPULATION ANALYSIS; PROJECTION TECHNIQUE; WANNIER FUNCTIONS;

SINGLE CRYSTALS;

EID: 33745792788     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20869     Document Type: Article

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