Structural, electronic and optical properties of orthorhombic CdGeO{sub 3} from first principles calculations

Journal Article · Mon Feb 15 00:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.11.033· OSTI ID:21372502

Barboza, C A; Henriques, J M; Albuquerque, E L ^[1]; Caetano, E W.S., ^[2]; Freire, V N; Costa, J A.P. da ^[3]

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1. Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-900 Natal, Rio Grande do Norte (Brazil)
2. Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil)
3. Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza, Ceara (Brazil)

Orthorhombic perovskite CdGeO{sub 3} was studied using the density-functional theory (DFT) formalism. The electronic band structure, density of states, effective masses, dielectric function and optical absorption were obtained. Comparing with orthorhombic CaGeO{sub 3}, which is an indirect S->GAMMA gap material, the substitution of calcium by cadmium changes the valence band maximum from the S point to the GAMMA point in reciprocal space, and decreases the Kohn-Sham band gap energy. Our results suggest that orthorhombic CdGeO{sub 3} has features of a semiconductor and is potentially useful for optoelectronic applications. - Abstract: Graphical Abstract Legend (TOC Figure): Different views of the unit cell of orthorhombic CdGeO{sub 3} (left, top). The electronic band structure near the main gap and the partial density of states (PDOS) are shown also (right), as well as the optical absorption for different polarizations of incident light (left, bottom).

• OSTI ID: 21372502
• Journal Information: Journal of Solid State Chemistry, Vol. 183, Issue 2; Other Information: DOI: 10.1016/j.jssc.2009.11.033; PII: S0022-4596(09)00562-3; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
CADMIUM COMPOUNDS
CALCIUM COMPOUNDS
DENSITY FUNCTIONAL METHOD
DIELECTRIC MATERIALS
GERMANATES
OPTICAL PROPERTIES
ORTHORHOMBIC LATTICES
PEROVSKITE
POLARIZATION
SEMICONDUCTOR MATERIALS
ALKALINE EARTH METAL COMPOUNDS
CALCULATION METHODS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
GERMANIUM COMPOUNDS
MATERIALS
MINERALS
OXIDE MINERALS
OXYGEN COMPOUNDS
PEROVSKITES
PHYSICAL PROPERTIES
SORPTION
VARIATIONAL METHODS