| Revista: | Revista mexicana de física |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000447368 |
| ISSN: | 0035-001X |
| Autores: | Labdelli, A Hamdad, N1 |
| Instituciones: | 1Universite Djillali Liabes, Faculte de Technologie, Sidi Bel Abbes. Argelia |
| Año: | 2021 |
| Periodo: | Nov-Dic |
| Volumen: | 67 |
| Número: | 6 |
| País: | México |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico, teórico |
| Resumen en inglés | Some ferromagnetic alloys which adopt the perovskite or double-perovskite structure exhibit some remarkable properties, such as electromagnetic effects, charge and orbital ordering, i.e., dielectric and magnetoresistance effects in the same time. These phenomena are related to both electrical conductivity and spin orbit orientation. In order to optimize and explore the structural, magnetic and electronic properties of Ba1-xGdxRuO3 alloy, we investigated here the first-principles calculations using the generalized gradient approximation (GGA+U+SO) as implemented in the Wien2K package. The concentration classification of Ba1-xGdxRuO3 alloy with (x = 0, 0.125, 0.25, 0.5, 0.875, 1) is given. In this work, we have identified features such transition phases, spin ordered and charge conduction that enable a priori of both crystal structure and magnetic behavior prediction. Our Ba1-xGdxRuO3 alloy is a half-metallic in the cubic phase and a Mott insulator for x = 0.875 and semiconductor for x = 1 in the orthorhombic phase. The Ba1-xGdxRuO3 alloy therefore undergoes a transition between a cubic phase and another orthorhombic at x = 0.5. It is clear that at this point our alloy (Ba0,5Gd0.5RuO3) is at the same time FM and AFM A-type, in another way, we can say that A-AFM and FM configurations coexist in our alloys. In the case of our GdxBa1-xRuO3 alloy, we can see that the total magnetic moment increases linearly with the concentrations “x” since it has passed from 15.99 μB for x = 0 to 39.95 μB for x = 0.5, this is valid in the cubic phase. That is related to a heavily magnetic moment of spin in the Ru atom which increases also linearly with increasing x, while the magnetic moment of Gd decreases slightly. In the orthorhombic phase, its value remains zero regardless of the concentration because we are in an antiferromagnetic (AF) configuration. The collaboration of the 3d-Ru and 2p-O states is suggested to play an important role for the ferromagnetism in the c |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Electromagnetismo, Perovskita, Aleaciones, Fases de transición, GGA+U+SO, Efectos electromagnéticos |
| Keyword: | Electromagnetism, Perovskite, Alloys, Transition phases, GGA+U+SO, Electromagnetic effects |
| Texto completo: | Texto completo (Ver HTML) Texto completo (Ver PDF) |
