Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study
- Kohat University of Science and Technology, Department of Physics (Pakistan)
Half-Heusler alloys RuMnZ (Z = P, As ) are studied in the framework of Density Functional Theory (DFT). Structural, electronic, magnetic, and optical properties are calculated and analyzed using the WIEN2k simulation code. All the calculations are done using the full potential linearized augmented plane wave (FP-LAPW) method. Equilibrium lattice parameters are found to be in the range 5.5–5.6 Å. Band gaps of the compounds and density of states (DoS) analysis reveal that the minority spin-down states are semi-conducting while the majority spin-up states are conducting confirming the half-metallic nature of the compounds. Hence, at Fermi level, states are 100 % polarized. The value of the total magnetic moment is found to be 2, i.e., M{sub Tot} = 2μ{sub B}. Several optical properties, including dielectric function, reflectivity, refractive index, conductivity, and absorption coefficient are calculated as well. It is revealed from the imaginary part of the dielectric function that the compounds are optically metallic.
- OSTI ID:
- 22774145
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 1; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DIELECTRIC MATERIALS
ELECTRIC CONDUCTIVITY
FERMI LEVEL
FERROMAGNETIC MATERIALS
HEUSLER ALLOYS
LATTICE PARAMETERS
MAGNETIC MOMENTS
REFLECTIVITY
REFRACTIVE INDEX
RUTHENIUM ALLOYS
WAVE PROPAGATION