Phase stability, mechanical, electronic, magnetic and thermodynamic properties of the Pd2PrX(X=Cl, F) compounds: An Ab-initio study
Título del documento: Phase stability, mechanical, electronic, magnetic and thermodynamic properties of the Pd2PrX(X=Cl, F) compounds: An Ab-initio study
Revista: Revista mexicana de física
Base de datos:
Número de sistema: 000592442
ISSN: 0035-001X
Autores: 1
1
3
1
1
1
Instituciones: 1Université Abdelhamid Ibn Badis de Mostaganem, Faculté des Sciences et techniques, Mostaganem, Mostaganem. Argelia
2Université Djillali Liabes de Sidi Bel Abbès, Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Sidi Bel-Abbès, Sidi Bel Abbès. Argelia
3Université des Sciences et de la Technologie Houari Boumediene, Power equipment Characterization and Diagnosis Laboratory, Algiers, Alger. Argelia
Año:
Periodo: Ene-Feb
Volumen: 69
Número: 1
País: México
Idioma: Inglés
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.
Keyword: DFT,
Electronic properties,
Structural properties,
Full-heusler,
Half-metallicity,
Elastic properties,
Thermodynamic properties
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