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Ab Initio Investigations of Structural, Elastic, Mechanical, Electronic, Magnetic, and Optical Properties of Half-Heusler Compounds RhCrZ (Z = Si, Ge)
- Source :
- Journal of Superconductivity and Novel Magnetism. 30:2481-2488
- Publication Year :
- 2017
- Publisher :
- Springer Science and Business Media LLC, 2017.
-
Abstract
- The first principle study of half-Heusler compounds RhCrZ (Z = Si, Ge) is performed in the framework of density functional theory (DFT). The compounds are found to have small band gap in the minority spin channel (spin-down). While the majority spin channel (spin-up) is metallic. Therefore, both compounds are half-metallic and 100 % spin polarized at Fermi level. Several properties including structural, mechanical, elastic, electronic, magnetic, and optical are computed using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k simulation package. Equilibrium lattice constants for both compounds are found to be in the range 5.5–6.0 A. Elastic properties indicate the ductile nature of the compounds. The total magnetic moments for these compounds are approximately equal to 1μ B, i.e., MTot ≈ 1μ B. Hence, the compounds are weak ferromagnetic materials. We have calculated the complex dielectric function. Many optical properties including reflectivity, refractive index, conductivity, and absorption coefficients are obtained form dielectric function. Imaginary part of the dielectric functions shows that compounds are optically metallic and become transparent above 17 and 13 eV, respectively. It is also observed that compounds are more active in the infrared region.
- Subjects :
- Materials science
Magnetic moment
Condensed matter physics
Band gap
Fermi level
02 engineering and technology
Dielectric
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Electronic, Optical and Magnetic Materials
WIEN2k
symbols.namesake
Lattice constant
Ferromagnetism
0103 physical sciences
symbols
Condensed Matter::Strongly Correlated Electrons
Density functional theory
010306 general physics
0210 nano-technology
Subjects
Details
- ISSN :
- 15571947 and 15571939
- Volume :
- 30
- Database :
- OpenAIRE
- Journal :
- Journal of Superconductivity and Novel Magnetism
- Accession number :
- edsair.doi...........06c270f305bdea40e908fc80bea8c35b