First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb

We studied the structural, mechanical, phonon, optical and thermodynamic properties of MgAgAs-based NbFeSb compound by means of first-principles based on the density functional theory. The calculated lattice constant is in good agreement with the available experimental data. The electronic structure...

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Bibliographic Details
Published in:Physica scripta 2015-09, Vol.90 (9), p.95701-10
Main Authors: Coban, C, Colakoglu, K, Ciftci, Y O
Format: Article
Language:English
Subjects:
Debye temperature
Density of states
Dispersions
electronic properties
Electronic structure
Mathematical models
mechanical properties
NbFeSb
Optical properties
phonon properties
Phonons
Thermodynamic properties
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Summary:We studied the structural, mechanical, phonon, optical and thermodynamic properties of MgAgAs-based NbFeSb compound by means of first-principles based on the density functional theory. The calculated lattice constant is in good agreement with the available experimental data. The electronic structure and corresponding density of states (DOS) were also calculated to give insight into the bonding mechanism and an indirect band gap was observed as ∼1.77 eV, which is significantly higher than the previously reported one (0.529 eV). The elastic properties such as shear modulus, Young's modulus etc under pressure, up to 65 GPa, were analyzed. The phonon dispersion curves, one-phonon DOS, and optical properties were obtained. In addition, the thermodynamic properties such as heat capacity, Debye temperature etc of NbFeSb were calculated at various temperatures and pressures by applying the quasi-harmonic Debye model.
ISSN:0031-8949
1402-4896
DOI:10.1088/0031-8949/90/9/095701