First-principles calculations of structural, elastic and electronic properties of Ni(2)MnZ (Z = Al, Ga and In) Heusler alloys

0342929 - ÚVGZ 2011 RIV DE eng J - Journal Article
Rached, H. - Rached, D. - Khenata, R. - Reshak, Ali H - Rabah, M.
First-principles calculations of structural, elastic and electronic properties of Ni(2)MnZ (Z = Al, Ga and In) Heusler alloys.
Physica Status Solidi B. Roč. 246, č. 7 (2009), s. 1580-1586. ISSN 0370-1972. E-ISSN 1521-3951
Institutional research plan: CEZ:AV0Z60870520
Keywords : spin injection * magnetic order * temperature
Subject RIV: BO - Biophysics
Impact factor: 1.150, year: 2009

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. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Permanent Link: http://hdl.handle.net/11104/0185532