Computational study of structural stability, elastic, electronic, magnetic and thermodynamic properties of the Rh2-based full-Heusler compounds: Rh2MnZ (Z = Sn, Pb, Tl) by FP-LAPW method



Título del documento: Computational study of structural stability, elastic, electronic, magnetic and thermodynamic properties of the Rh2-based full-Heusler compounds: Rh2MnZ (Z = Sn, Pb, Tl) by FP-LAPW method
Revue: Revista mexicana de física
Base de datos: PERIÓDICA
Número de sistema: 000460537
ISSN: 0035-001X
Autores: 1
2
3
3
Instituciones: 1Universite Hassiba Ben Bouali, Faculty of Technology, Chlef. Argelia
2Universite Hassiba Ben Bouali, Faculty of Exact Sciences and Informatics, Chlef. Argelia
3Universite Djillali Liabes, Faculty of Exact Sciences, Sidi Bel-Abbes. Argelia
Año:
Periodo: Nov-Dic
Volumen: 68
Número: 6
País: México
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico, teórico
Resumen en inglés The structural, elastic, electronic and thermodynamic properties as well as the magnetism of the ternary full-Heusler alloys Rh2MnZ (X = Sn, Pb and Tl) have been investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA). The AlCu2Mn-type structure is energetically more favorable than the CuHg2Ti-type structure for all the compounds studied here and found to be are ferromagnetic. The electronic structures calculations are found to exhibit a metallic character for all the herein studied compounds Rh2MnZ (X = Sn, Pb and Tl) alloys. The magnetic properties reveal that the Mn atom is responsible for large magnetic moment. Moreover, the mechanical behavior shows that all studied compounds are mechanically stable, ductile and anisotopic in nature. The elastic and thermodynamic properties for Rh2MnTl compound have not yet been established. The obtained results for various properties of the series of Rh2MnZ (X = Sn, Pb and Tl) are compared with those found experimentally and theoretically
Disciplinas: Física y astronomía
Palabras clave: Física de materia condensada,
Aleaciones ternarias de Heusler,
Cálculos de primeros principios,
Propiedades elásticas,
Propiedades magnéticas,
Estructura electrónica,
Teoría de la densidad funcional
Keyword: Condensed matter physics,
Ternary Heusler alloys,
First-principles calculations,
Elastic properties,
Magnetic properties,
Electronic structure,
Density functional theory (DFT)
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