FP-LMTO calculations of the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3



Título del documento: FP-LMTO calculations of the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3
Revista: Brazilian journal of physics
Base de datos: PERIÓDICA
Número de sistema: 000398978
ISSN: 0103-9733
Autores: 1
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2
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1
Instituciones: 1Universite Djillali Liabes, Faculte des Sciences Exactes, Sidi Bel Abbes. Argelia
2Universite de Mascara, Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere, Muaskar. Argelia
Año:
Periodo: Dic
Volumen: 44
Número: 6
Paginación: 914-921
País: Brasil
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico
Resumen en inglés Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3. It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ-point, whereas the conduction band minimum (CBM) is located at X-point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasiharmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained
Disciplinas: Física y astronomía,
Ingeniería
Palabras clave: Física de materia condensada,
Ingeniería de materiales,
Perovskitas
Keyword: Physics and astronomy,
Engineering,
Condensed matter physics,
Materials engineering,
Perovskites
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