Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite
Fuente:
Redalyc
Saved in:
| Main Author: | |
|---|---|
| Format: | Artículo científico |
| Language: | en |
| Published: |
Universidad Nacional de Colombia
2018
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1876432589239091200 |
|---|---|
| author | Críspulo Enrique Deluque-Toro |
| author_facet | Críspulo Enrique Deluque-Toro |
| contents | Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite Críspulo Enrique Deluque-Toro David A. Landínez Téllez Jairo Roa Rojas Ingeniería DFT Perovskite material electronic structure thermodynamic properties Perovskite-like materials, which include magnetic elements, have relevance because their technological perspectives of applications in the spintronics industry. In this work, the magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 of the perovskite-like manganite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations, including spin polarization. From the minimization of energy as a function of volume using the 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 (DOS), and the band structure, showing that this compound evidences an effective magnetic moment of 3.0 µB. The pressure and temperature dependence of specific heat, entropy, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior CV≈CP was found at temperatures below T = 400 K, with Dulong-Petit limit values, which are quite higher than those, reported for simple perovskites. 2018 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49657889003 https://www.redalyc.org/journal/496/49657889003/ https://www.redalyc.org/journal/496/49657889003/html/ https://www.redalyc.org/journal/496/49657889003/49657889003.epub https://www.redalyc.org/journal/496/49657889003/movil 10.15446/dyna.v85n205.68517 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.205 Vol.85 |
| format | Artículo científico |
| id | redalyc_49657889003 |
| institution | Redalyc |
| language | en |
| publishDate | 2018 |
| publisher | Universidad Nacional de Colombia |
| spellingShingle | Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite Críspulo Enrique Deluque-Toro Ingeniería DFT Perovskite material electronic structure thermodynamic properties Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite Críspulo Enrique Deluque-Toro David A. Landínez Téllez Jairo Roa Rojas Ingeniería DFT Perovskite material electronic structure thermodynamic properties Perovskite-like materials, which include magnetic elements, have relevance because their technological perspectives of applications in the spintronics industry. In this work, the magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 of the perovskite-like manganite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations, including spin polarization. From the minimization of energy as a function of volume using the 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 (DOS), and the band structure, showing that this compound evidences an effective magnetic moment of 3.0 µB. The pressure and temperature dependence of specific heat, entropy, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior CV≈CP was found at temperatures below T = 400 K, with Dulong-Petit limit values, which are quite higher than those, reported for simple perovskites. 2018 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49657889003 https://www.redalyc.org/journal/496/49657889003/ https://www.redalyc.org/journal/496/49657889003/html/ https://www.redalyc.org/journal/496/49657889003/49657889003.epub https://www.redalyc.org/journal/496/49657889003/movil 10.15446/dyna.v85n205.68517 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.205 Vol.85 |
| title | Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite |
| topic | Ingeniería DFT Perovskite material electronic structure thermodynamic properties |
| url | https://www.redalyc.org/articulo.oa?id=49657889003 https://www.redalyc.org/journal/496/49657889003/ https://www.redalyc.org/journal/496/49657889003/html/ https://www.redalyc.org/journal/496/49657889003/49657889003.epub https://www.redalyc.org/journal/496/49657889003/movil |