期刊
SOLID STATE COMMUNICATIONS
卷 325, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2020.114157
关键词
Spin-gapless semiconductor; Elastic parameters; Debye temperature; Melting temperature; Magnetic moments; Curie temperature
资金
- Higher Education Commission of Pakistan [NRPU-6934, NRPU-9574]
This study investigated a quaternary Heusler alloy CoYVSn using DFT, revealing the most stable structural and magnetic phases. The alloy's stability, thermal stability, and high Curie temperature suitability for spintronics applications were confirmed.
In this study, a quaternary Heusler alloy (QHA) CoYVSn investigated employing density functional theory (DFT) taking into account exchange potential perdew-burke-ernzerhof (PBE) and generalized gradient approximation (GGA). Structural properties revealed that among three different Wyckoff positions, Type I symmetry is found the most stable. Moreover, the ferro-magnetic (FM), non-magnetic (NM) and anti-ferromagnetic (AFM) phases are also considered, and FM phase is found to be the most stable. The structural, elastic, thermal, electronic, and magnetic characteristics are investigated at optimized lattice parameters 6.6151 angstrom. Electronic properties further investigated using GGA-mBJ functional, results showed that the considered QHA is a SGS. Calculated formation energy (E-f) for FM phase suggested that the alloy is stable thermodynamically and experimental realization is possible. Magnetic moment estimated using Slater-Pauling rule; M-tot = (N-v-18) mu B. The determined elastic properties proved that the alloy fulfills the stability criteria. Debye temperature (theta(D)) 349 K and melting temperature (T-m) 1228 +/- 300 K revealed that the alloy is thermally stable. Also, the calculated high Curie temperature (T-c) 981 K suggests its suitability for spintronics applications.
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