Probing the structural, elastic, electronic and thermoelectric properties of C15-type Laves phase LaCo2: a DFT based ab-initio investigation
Título del documento: Probing the structural, elastic, electronic and thermoelectric properties of C15-type Laves phase LaCo2: a DFT based ab-initio investigation
Revue: Revista mexicana de física
Base de datos: PERIÓDICA
Número de sistema: 000447266
ISSN: 0035-001X
Autores: 1
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2
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Instituciones: 1Universite de Sidi Bel Abbes, Condensed Matter and Sustainable Development Laboratory, Sidi Bel Abbes. Argelia
2Universite de Sidi Bel Abbes, Sidi Bel Abbes. Argelia
Año:
Periodo: Jul-Ago
Volumen: 67
Número: 4
País: México
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico, teórico
Resumen en inglés Using first-principles calculations based on density functional theory, structural, elastic, electronic and thermoelectric properties of Laves phase LaCo2 intermetallic compound with prototype MgCu2 are stated in this paper. The optimized lattice constant by structural optimization is found to be rationally compatible with the experimental lattice constant. The Generalized Gradient Approximation (GGA)+Hubbard model was incorporated to evaluate the exact electronic structure. Elastic properties such as elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson ratio v have been determined using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh’s ratio. The band structures and the Cauchy pressure show that the material behaves as metallic. In addition, semi-classical Boltzmann theory is used to verify the applicability of the material for thermoelectric applications. Calculations depict that the spin-up/down transport coefficients are temperature-dependent. It has been found that LaCo2 has a high Seebeck coefficient and therefore a large power factor
Disciplinas: Física y astronomía
Palabras clave: Física,
Estabilidad mecánica,
Materiales termoeléctricos,
Fase de Laves
Keyword: Physics,
Mechanical stability,
Thermoelectric materials,
Laves phase
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