"Study of the structural, elastic, electronic and magnetic properties of Half-Heusler alloys: MnFeTe"

Abstract

In this work, we have carried out the study of a half-Heusler compound MnFeTe in order to determine its structural,elastic, magnetic and electronic properties using the FP- LAPW (Full Potential Augmented Linearized Plane Wave) method, based on the density functional theory (DFT) as implemented in the WIEN2k code.The exchange-correlation potential is treated by theWu-Cohen- generalized gradient approximation (GGA-WC). The structural properties reveal that the obtained lattice constant is in good agreement with other calculations. On the other hand, the obtained values of the elastic constants Cij with the different elastic parameters such as the shear modulus (G), the Young's modulus (E) and the Poisson's ratio (σ) as well as the bulk modulus (B) and its derivative are comparable to the theoretical data where the mechanical stability of the material is verified.Calculation of electronic properties reveals that the compound is a half metal with a magnetic moment of 3µB which is in agreement with the available value.