Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)

Journal of Molecular Structure: THEOCHEM

Volumn 671, Issue 1-3, 2004, Pages 71-75

  Filho, Oswaldo Treu ^a   Pinheiro, José Ciríaco ^b   Kondo, Rogério Toshiaki ^c  

^a SÃO PAULO STATE UNIVERSITY UNESP   (Brazil)

^b FEDERAL UNIVERSITY OF PARÁ   (Brazil)

^c UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Barium titanate; Gaussian basis sets; Generator Coordinate Hartree Fock method; Perovskite; Piezoelectric effect

Indexed keywords

BARIUM; OXYGEN; PEROVSKITE; TITANIUM;

AB INITIO CALCULATION; ARTICLE; ATOMIC PARTICLE; ENERGY TRANSFER; MOLECULAR DYNAMICS; NORMAL DISTRIBUTION; PIEZOELECTRICITY; QUANTUM THEORY; TECHNIQUE;

EID: 0842309438     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.032     Document Type: Article

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