STRUCTURAL, ELECTRONIC, MAGNETIC, AND ELASTIC PROPERTIES OF THE FULL-HEUSLER COMPOUNDS: CO2MNSI, CO2MNGE USING FP-LAPW METHOD
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Date
2025-02-13
Authors
Hasan, Duaa
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Publisher
An-Najah National University
Abstract
The Structural, electronic, magnetic, and elastic properties for both normal and inverse full-Heusler compounds Co2MnSi and Co2MnGe were investigated by using full potential linearized augmented plane wave (FP-LAPW) method, within density functional theory (DFT) that implemented in WEIN2k package. The generalized gradient approximation (GGA) has been used to compute the structural properties such as lattice parameter (a), bulk modulus (B), it’s first pressure derivative (B') and minimum energy (E0). Moreover, electronic,magnetic and elastic properties were found using GGA. In addition to GGA, modified Becke-Johnson Potential (mBJ) was used to enhance the band structure (BS). According to the density of states (DOS) and BS, both normal Co2MnSi and Co2MnGe compounds have half-metallic behavior, while invers Co2MnSi and Co2MnGe compounds are metallic. both normal and inverse Co2MnSi and Co2MnGe compounds are ferromagnetic materials. The normal Co2MnSi and Co2MnGe compounds and inverse Co2MnSi are mechanically stable, whereas inverse Co2MnGe compound is mechanically unstable. According to anisotropic factor (A), normal and inverse Heusler compounds Co2MnSi and normal Heusler compound Co2MnGe are elastic anisotropy. Pugh ratio (B/S) indicates that both normal and inverse Heusler compounds Co2MnSi, and normal Heusler compound Co2MnGe are ductile. According to Poisson’s ratio (ν) normal and inverse Heusler compounds Co2MnSi and normal Heusler compound Co2MnGe have ionic bonds.