A study of the electronic properties of ErB compound by using the PBE approximation and PBE0 hybrid functional
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| Format: | Artículo científico |
| Langue: | en |
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Sociedad Mexicana de Física A.C.
2014
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| _version_ | 1876436166895468544 |
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| author | G. Casiano Jiménez |
| author_facet | G. Casiano Jiménez |
| contents | A study of the electronic properties of ErB compound by using the PBE approximation and PBE0 hybrid functional G. Casiano Jiménez L. Sánchez Pacheco J. Rodríguez Martínez D. Alejandro Rasero C. Ortega López Física, Astronomía y Matemáticas DFT diboride electronic structure structural properties We report calculations from first principles to determine the structural and electronic properties of ErB2 compound using the Density Functional Theory (DFT) and the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method. For the description of the electron-electron interaction, the Generalized Gradient Approximation Perdew-Burke-Ernzerhof (GGA-PBE) and PBE0 Hybrid Functional were employed. From the density of states (DOS), it is found that the addition of a fraction of the exact Hartree-Fock exchange energy, in the PBE approximation, evidence the localization of the 4f -Er orbitals, which favors electronic spin polarization of these orbitals in the ErB2 compound. The PBE0 scheme is justified because it best describes the electronic and magnetic properties of strongly correlated systems than the PBE approximation. 2014 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57031049002 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.4 Vol.60 |
| format | Artículo científico |
| id | redalyc_57031049002 |
| institution | Redalyc |
| language | en |
| publishDate | 2014 |
| publisher | Sociedad Mexicana de Física A.C. |
| spellingShingle | A study of the electronic properties of ErB compound by using the PBE approximation and PBE0 hybrid functional G. Casiano Jiménez Física, Astronomía y Matemáticas DFT diboride electronic structure structural properties A study of the electronic properties of ErB compound by using the PBE approximation and PBE0 hybrid functional G. Casiano Jiménez L. Sánchez Pacheco J. Rodríguez Martínez D. Alejandro Rasero C. Ortega López Física, Astronomía y Matemáticas DFT diboride electronic structure structural properties We report calculations from first principles to determine the structural and electronic properties of ErB2 compound using the Density Functional Theory (DFT) and the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method. For the description of the electron-electron interaction, the Generalized Gradient Approximation Perdew-Burke-Ernzerhof (GGA-PBE) and PBE0 Hybrid Functional were employed. From the density of states (DOS), it is found that the addition of a fraction of the exact Hartree-Fock exchange energy, in the PBE approximation, evidence the localization of the 4f -Er orbitals, which favors electronic spin polarization of these orbitals in the ErB2 compound. The PBE0 scheme is justified because it best describes the electronic and magnetic properties of strongly correlated systems than the PBE approximation. 2014 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57031049002 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.4 Vol.60 |
| title | A study of the electronic properties of ErB compound by using the PBE approximation and PBE0 hybrid functional |
| topic | Física, Astronomía y Matemáticas DFT diboride electronic structure structural properties |
| url | https://www.redalyc.org/articulo.oa?id=57031049002 |