Half metallic Heusler alloys XMnGe (X = Ti, Zr, Hf) for spin flip and thermoelectric device application – Material computations

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

“…[ 60 ] The primary goal of our work is to examine the half metallic nature of the alloys and the half metallic gap (E HMG ) is calculated by subtracting the VB maxima from the Fermi level. [ 61 ] A material is considered to have a direct bandgap if the CB minima and VB maxima are located at the same symmetry point, let's say, and an indirect bandgap if otherwise. In our investigation, it is assumed that the indirect band will exist in all three alloys where the CB minima and VB maxima are located at various symmetry points.…”

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

“…In case of crystal geometry, nearly 21 elastic constants are used to define the strength of atomic planes against the external pressure, but due to the cubic symmetry of the present series of compounds only three independent elastic constants namely C 11 , C 12 , and C 44 are to be defined. [ 33 ] Elastic properties are the key parameters for the study of interatomic bonding under the influence of stress and strain, equation of state, compound strength, ductility or brittleness, sound velocity, and Debye temperature in the materials that can be obtained with the help of first principles research based on density functional theory. By linear fitting of energy‐strain data, we get three stiffness constants for cubic crystal structure (C 11 , C 12 , C 44 ) where C 11 , C 12 , and C 44 define the modulus for axial compression, modulus for transverse expansion and resistance against shear deformation respectively.…”