Structural and electronic properties of Sr xBa 1-xSnO 3 from first principles calculations

Journal of Solid State Chemistry

Volumn 187, Issue , 2012, Pages 186-194

  Moreira, E ^a   Henriques, J M ^b   Azevedo, D L ^c   Caetano, E W S ^d   Freire, V N ^e   Albuquerque, E L ^a  

^a FEDERAL UNIVERSITY OF RIO GRANDE DO NORTE   (Brazil)

^b FEDERAL UNIVERSITY OF CAMPINA GRANDE   (Brazil)

^c FEDERAL UNIVERSITY OF MARANHÃO   (Brazil)

^d INSTITUTO FEDERAL DE EDUCAÇÃO   (Brazil)

^e FEDERAL UNIVERSITY OF CEARÁ   (Brazil)

Author keywords

Band structure; DFT calculations; Effective masses; Sr xBa 1 xSnO 3; Structural properties

Indexed keywords

CUBIC UNIT CELLS; DFT CALCULATIONS; DIRECT BAND GAP; EFFECTIVE MASS; ELECTRONIC BAND GAPS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; INDIRECT BAND GAP; LOCAL DENSITY; NEUTRON DIFFRACTION DATA; OCTAHEDRA TILTING; OPTIMIZED GEOMETRIES; ORTHORHOMBIC ALLOYS; PARABOLIC INTERPOLATION; TOTAL ENERGY;

BAND STRUCTURE; BARIUM; DENSITY FUNCTIONAL THEORY; ENERGY GAP; NEUTRON DIFFRACTION; STRUCTURAL PROPERTIES;

ELECTRONIC PROPERTIES;

EID: 84857234124     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2011.12.027     Document Type: Article

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