Robustness in half-metallicity, thermophysical and structural properties of Co2YAl (Y = Pd, Ag) Heuslers: a first-principles perspective
Heusler materials validates an extensive range of properties characteristically for the prospective high-tech interests. The extensive tunability of these materials through chemical substitutions as well as structural designs sorts the family explicitly fascinating. Self-consistent density functiona...
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Published in | Molecular physics Vol. 120; no. 18 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Abingdon
Taylor & Francis
17.09.2022
Taylor & Francis Ltd |
Subjects | |
Online Access | Get full text |
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Summary: | Heusler materials validates an extensive range of properties characteristically for the prospective high-tech interests. The extensive tunability of these materials through chemical substitutions as well as structural designs sorts the family explicitly fascinating. Self-consistent density functional theory, based on the full-potential linearized augmented plane wave is employed within the WIEN2k simulation code to investigate the structural, magneto-electronic and thermophysical properties of Co
2
PdAl and Co
2
AgAl Heusler compounds. The steadiness in P-V plot designates the absence of any structural phase transition from a cubic symmetry structure towards other structural phase. The GGA allows calculating the exchange-correlation energy. The proposed compounds are found stable in a Cu
2
MnAl prototype phase state. The cohesive and formation energy calculations approve the thermodynamic stability of compounds. The optimized lattice parameters in the stable Fm-3m phase are 5.90
$ {\AA} $
Å
for Co
2
PdAl and 5.97
$ {\AA} $
Å
for Co
2
AgAl respectively. At Fermi level, these alloys exhibit 100% spin polarization and display half-metallicity. The charge shearing among the constituents' atoms is presented through the two-dimensional (2D) electron density plot with unique color contrast. The low anharmonicity possessed by the material is favored by the thermal parameters and compounds is predicted stable at a wider range of pressure and temperatures. |
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ISSN: | 0026-8976 1362-3028 |
DOI: | 10.1080/00268976.2022.2120839 |