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Structural, electronic, elastic, magnetic and thermodynamic properties of Mn 2 LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study
Author(s) -
Morsli Amaria,
Bentouaf Ali,
Mahdad Benzerdjab Amina,
Ameri Ibrahim,
Ameri Mohammed,
Aïssa Brahim
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26601
Subject(s) - debye model , bulk modulus , thermodynamics , condensed matter physics , debye , elastic modulus , density functional theory , thermal expansion , materials science , tin , chemistry , physics , computational chemistry , metallurgy
Abstract The study of the structural, electronic, thermodynamic, elastic and magnetic properties of rare‐earth based full Heusler alloys Mn 2 LuZ (Z = B, Al, Ga and In) have been carried out using the full‐potential linearized muffin‐tin orbital method (FP‐LMTO), within density functional theory (DFT) and generalized gradient approximation (GGA) for exchange and correlation energy. The electronic properties studied have shown that the compounds have a metallic behavior. We have also computed the mechanical properties where we found these full Heusler compounds are mechanically stable. Using the quasi‐harmonic Debye model, the variations of bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy with pressures covering the 0–40 GPa interval and temperatures ranging from 0 to 1500 K were also investigated and in‐depth discussed. The calculated properties represent a solid prediction for the Mn 2 LuZ (Z = B, Al, Ga and In) Heusler compounds and are awaiting for experimental concretization.