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Structural, Elastic, Electronic, Magnetic and Optical Properties of Spin Gapless Semiconducting Heusler Alloy Ti2FeSb Using First-Principles Calculations.
- Source :
- Journal of Electronic Materials; Oct2021, Vol. 50 Issue 10, p5857-5867, 11p
- Publication Year :
- 2021
-
Abstract
- Density functional theory has been used to study the structural, elastic, electronic, magnetic and optical properties of Ti<subscript>2</subscript>FeSb Heusler alloy using generalised gradient approximation implemented through the WIEN2k code. The cubic structure of Ti<subscript>2</subscript>FeSb is mechanically stable in the F-43m space group and shows elastic anisotropic properties with ductile nature. Ti<subscript>2</subscript>FeSb shows spin gapless semiconductor behaviour along with an indirect energy band gap (E<subscript>G</subscript>) of 0.10 eV along the Г-Χ in majority spin (γ-spin) band above the Fermi energy level (E<subscript>F</subscript>) and 0.90 eV in the minority spin (δ-spin) band at E<subscript>F</subscript>. The total magnetic moment is 3 µ<subscript>B</subscript> at optimized lattice constant (a<subscript>o</subscript>) 6.32 Å and follows the Slater–Pauling curve for inverse Heusler alloys. Robustness of this material with respect to change in the value of a<subscript>o</subscript> is evident in the constancy of magnetic moment along with retention of the half metallic nature within a lattice variation ±4% from equilibrium value of a<subscript>o</subscript>. Reflectivity, optical conductivity, dielectric function, absorption coefficient and energy loss have also been investigated as a function of incident energy for this alloy. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 03615235
- Volume :
- 50
- Issue :
- 10
- Database :
- Complementary Index
- Journal :
- Journal of Electronic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 152173226
- Full Text :
- https://doi.org/10.1007/s11664-021-09115-z