期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 121, 期 9, 页码 -出版社
WILEY
DOI: 10.1002/qua.26601
关键词
ab-initio; elastic constants; GGA; FP-LMTO; full-Heusler alloy; magnetic; thermodynamic
类别
资金
- Algerian University research project (PRFU) [B00L02UN200120200001]
- General Directorate for Scientific Research and Technological Development (DGRSDT), Algeria
The study focuses on the structural, electronic, thermodynamic, elastic, and magnetic properties of rare-earth based full Heusler alloys Mn(2)LuZ (Z = B, Al, Ga and In) using the FP-LMTO method within DFT and GGA. The compounds exhibit metallic behavior and are mechanically stable, with calculated properties providing reliable predictions for the compounds and awaiting experimental confirmation.
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.
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