Half-metallic electronic feature and thermophysical properties of the Ba2CoMoO6 perovskite-like cobalt molybdate
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| Format: | Artículo científico |
| Language: | en |
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Universidad Industrial de Santander
2020
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| author | Críspulo E. Deluque-Toro |
| author_facet | Críspulo E. Deluque-Toro |
| contents | Half-metallic electronic feature and thermophysical properties of the Ba2CoMoO6 perovskite-like cobalt molybdate Críspulo E. Deluque-Toro Arles V. Gil-Rebaza Jorge I. Villa-Hernández David A. Landínez-Téllez Jairo Roa-Rojas Ingeniería half metallicity Complex perovskite electronic structure equilibrium properties Perovskite-like materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, the magnetic, structural and electronic properties of the Ba2CoMoO6 double perovskite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method within the framework of the Density Functional Theory with exchange and correlation effects in the Generalized Gradient and Local Density approximations, including spin polarization. From the minimization of energy as a function of volume using Murnaghan’s state equation the equilibrium lattice parameter and cohesive properties of this compound were obtained. The study of the electronic structure was based in the analysis of the electronic density of states, and the band structure, showing that this compound evidences a conductive character for a spin channel and insulation for the other, and presents an integer value for the effective magnetic moment (3.0 μB), which allows it to be classified as a half-metallic material. The effects of pressure and temperature on thermophysical properties such as specific heat, Debye temperature, coefficient of thermal expansion and the Grüneisen parameter were calculated and analyzed from the state equation of the system. Obtained results reveal that, in the low-temperature regime, the specific heat at constant volume and pressure presents an analogous behavior to each other, with a tendency to the limit of Dulong-Petit typical of the structures of cubic perovskite-type, showing a value of 246.3 J/mol.K at constant volume and slightly higher values at constant pressure. The dependence of the thermal expansion coefficient, the temperature of Debye and the Grüneisen parameter with the increase in temperature are discussed in relation to other perovskite-like materials. 2020 artículo científico 1657-4583 https://www.redalyc.org/articulo.oa?id=553768131021 https://www.redalyc.org/journal/5537/553768131021/ https://www.redalyc.org/journal/5537/553768131021/html/ https://www.redalyc.org/journal/5537/553768131021/553768131021.epub https://www.redalyc.org/journal/5537/553768131021/movil https://doi.org/10.18273/revuin.v19n1-2020020 en http://www.redalyc.org/revista.oa?id=5537 Revista UIS Ingenierías application/pdf Universidad Industrial de Santander Revista UIS Ingenierías (Colombia) Num.1 Vol.19 |
| format | Artículo científico |
| id | redalyc_553768131021 |
| institution | Redalyc |
| language | en |
| publishDate | 2020 |
| publisher | Universidad Industrial de Santander |
| spellingShingle | Half-metallic electronic feature and thermophysical properties of the Ba2CoMoO6 perovskite-like cobalt molybdate Críspulo E. Deluque-Toro Ingeniería half metallicity Complex perovskite electronic structure equilibrium properties Half-metallic electronic feature and thermophysical properties of the Ba2CoMoO6 perovskite-like cobalt molybdate Críspulo E. Deluque-Toro Arles V. Gil-Rebaza Jorge I. Villa-Hernández David A. Landínez-Téllez Jairo Roa-Rojas Ingeniería half metallicity Complex perovskite electronic structure equilibrium properties Perovskite-like materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, the magnetic, structural and electronic properties of the Ba2CoMoO6 double perovskite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method within the framework of the Density Functional Theory with exchange and correlation effects in the Generalized Gradient and Local Density approximations, including spin polarization. From the minimization of energy as a function of volume using Murnaghan’s state equation the equilibrium lattice parameter and cohesive properties of this compound were obtained. The study of the electronic structure was based in the analysis of the electronic density of states, and the band structure, showing that this compound evidences a conductive character for a spin channel and insulation for the other, and presents an integer value for the effective magnetic moment (3.0 μB), which allows it to be classified as a half-metallic material. The effects of pressure and temperature on thermophysical properties such as specific heat, Debye temperature, coefficient of thermal expansion and the Grüneisen parameter were calculated and analyzed from the state equation of the system. Obtained results reveal that, in the low-temperature regime, the specific heat at constant volume and pressure presents an analogous behavior to each other, with a tendency to the limit of Dulong-Petit typical of the structures of cubic perovskite-type, showing a value of 246.3 J/mol.K at constant volume and slightly higher values at constant pressure. The dependence of the thermal expansion coefficient, the temperature of Debye and the Grüneisen parameter with the increase in temperature are discussed in relation to other perovskite-like materials. 2020 artículo científico 1657-4583 https://www.redalyc.org/articulo.oa?id=553768131021 https://www.redalyc.org/journal/5537/553768131021/ https://www.redalyc.org/journal/5537/553768131021/html/ https://www.redalyc.org/journal/5537/553768131021/553768131021.epub https://www.redalyc.org/journal/5537/553768131021/movil https://doi.org/10.18273/revuin.v19n1-2020020 en http://www.redalyc.org/revista.oa?id=5537 Revista UIS Ingenierías application/pdf Universidad Industrial de Santander Revista UIS Ingenierías (Colombia) Num.1 Vol.19 |
| title | Half-metallic electronic feature and thermophysical properties of the Ba2CoMoO6 perovskite-like cobalt molybdate |
| topic | Ingeniería half metallicity Complex perovskite electronic structure equilibrium properties |
| url | https://www.redalyc.org/articulo.oa?id=553768131021 https://www.redalyc.org/journal/5537/553768131021/ https://www.redalyc.org/journal/5537/553768131021/html/ https://www.redalyc.org/journal/5537/553768131021/553768131021.epub https://www.redalyc.org/journal/5537/553768131021/movil https://doi.org/10.18273/revuin.v19n1-2020020 |