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First‐principles calculations of structural, elastic and electronic properties of Ni 2 MnZ (Z = Al, Ga and In) Heusler alloys
Author(s) -
Rached H.,
Rached D.,
Khenata R.,
Reshak Ali H.,
Rabah M.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844400
Subject(s) - debye model , density functional theory , condensed matter physics , bulk modulus , shear modulus , magnetic moment , ab initio quantum chemistry methods , materials science , phase (matter) , ab initio , electronic structure , elastic modulus , thermodynamics , poisson's ratio , chemistry , poisson distribution , computational chemistry , physics , statistics , mathematics , organic chemistry , molecule
We have performed ab‐initio density‐functional theory self‐consistent calculations using the full‐potential linear muffin‐tin orbital method within local spin‐density approximation to study the electronic and magnetic properties of Ni 2 MnZ (Z = Al, Ga and In) in L2 1 structure. The magnetic phase stability is determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. The theoretical calculations clearly indicate that at both ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young's modulus, and Poisson's ratio. The Debye temperature of Ni 2 MnZ was estimated from the average sound velocity. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)