| Revista: | Revista mexicana de física |
| Base de datos: | |
| Número de sistema: | 000592442 |
| ISSN: | 0035-001X |
| Autores: | Benatmane, S1 Affane, M1 Bouali, Y2 Bouadjemi, B1 Cherid, S1 Benstaali, W1 |
| Instituciones: | 1Université Abdelhamid Ibn Badis, Faculté des Sciences et techniques, Mostaganem. Argelia 2Université des Sciences et de la Technologie Houari Boumediene, Argel. Argelia |
| Año: | 2023 |
| Periodo: | Ene-Feb |
| Volumen: | 69 |
| Número: | 1 |
| País: | México |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Resumen en inglés | Many of the known examples of half-metallic ferromagnets HMF are oxides, sulfides, or Heusler alloys have attracted some interest for their potential use in spintronics. In order to achieve such understanding we have performed an ab-initio calculations with spin polarization using plane-wave pseudo potential technique based on the density-functional theory (DFT), the exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA), whereas for the treatment of on-site electron-electron correlations the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) are applied for the calculation of the structural, electronic, elastic and magnetic properties of Pd2PrX (X=Cl, F). The results showed that for Pd2PrCl and Pd2PrF, Hg2CuTi-type structure is energetically more stable than Cu2MnAl-type structure at the equilibrium volume. Electronically, Pd2PrCl and Pd2PrF exhibit half-metallicity with small band gaps of 0.06 and 0.25 eV respectively with GGA-PBE+U in the spin-down channels whereas spin-up channels are conducting. The calculated total magnetic moment of 2.00 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rules ( M t o t = 34 - Z t o t), where the magnetic moment is basically carried by Pr atoms. However, the elastic properties show that Pd2PrX (X=Cl, F) compounds are ductile and anisotropic according to the analysis of B/G and Cauchy’s pressure. The Thermodynamic properties were also analyzed using the quasi-harmonic Debye model. Both the compounds are found structurally stable. |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Física de materia condensada |
| Keyword: | DFT, Electronic properties, Structural properties, Full-heusler, Half-metallicity, Elastic properties, Thermodynamic properties, Condensed matter physics |
| Texto completo: | Texto completo (Ver PDF) Texto completo (Ver HTML) |
