Theoretical study on small clusters of BaTiO 3 using DFT calculations

Molecular Simulation

Volumn 39, Issue 7, 2013, Pages 545-549

  Salazar Villanueva, M ^a   Bautista Hernandez, A ^a   Chigo Anota, E ^a   Rodriguez Mora J I R ^a,b   Ascencio, Jorge A ^c   MacIas Cervantes, A ^a  

^a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA   (Mexico)

^b Departamento Metal Mecánica Avenida Tecnológico ^*  (Mexico)

^c INSTITUTO DE CIENCIAS FÍSICAS   (Mexico)

Author keywords

ab initio calculations; clusters; electronic structure calculations

Indexed keywords

AB INITIO CALCULATIONS; CLUSTERS; ELECTRONIC STRUCTURE CALCULATIONS; GRADIENT APPROXIMATION; INTER-ATOMIC DISTANCES; STRUCTURAL AND ELECTRONIC PROPERTIES; STRUCTURAL CHARACTERISTICS; THEORETICAL STUDY;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ISOMERS; TITANIUM DIOXIDE;

BARIUM COMPOUNDS;

EID: 84879090363     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.754098     Document Type: Article

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