The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6
Document title: The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6
Journal: Revista mexicana de física
Database: PERIÓDICA
System number: 000447021
ISSN: 0035-001X
Authors: 1
1
1
1
1
2
Institutions: 1Universite de Sidi Bel Abbes, Sidi Bel Abbes. Argelia
2Universite d'Artois, Arras. Francia
Year:
Season: Ene-Feb
Volumen: 67
Number: 1
Pages: 114-122
Country: México
Language: Inglés
Document type: Artículo
Approach: Analítico, teórico
English abstract The structural, elastic, mechanical, magneto-electronic, and thermoelectric properties of Sr2TiCoO6 double perovskite oxide have been studied within the framework of density functional theory. The FP-LAPW method within the (GGA) and (mBJ) approximations is chosen in the computational approach. This alloy crystallizes in a cubic structure with the ferromagnetic phase. The computed lattice constant was found to agree with the available experimental results. This compound shows the half-metallic ferromagnetic properties. A value of 1 μB is found for the total magnetic moment with an important contribution from Co atoms. The elastic parameters reveal that Sr2TiCoO6 as being super hard and brittle. We calculated the thermoelectric properties of Sr2TiCoO6using the Boltzmann transport equations within the DFT in a temperature range from 100 to 1000 K. The transport parameters like Seebeck coefficient, electrical thermal conductivity, the electrical conductivity, and the power factor, have been put together to establish their thermoelectric response. Our findings clearly demonstrate an improvement in the power factor with increasing temperature
Disciplines: Física y astronomía
Keyword: Física,
Teoría del funcional de la densidad (DFT),
Oxido de perovskita doble,
Propiedades elásticas,
Ferromagnetismo,
Propiedades mecánicas,
Propiedades de transporte
Keyword: Physics,
Density functional theory (DFT),
Double perovskite oxide,
Elastic properties,
Ferromagnetism,
Mechanical properties,
Transport properties
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