In this paper, we study and discuss the ab initio method and Monte Carlo simulations of the
Fe 2 MnSn full Heusler alloy for the both structures: XA and L2 1. In fact, we have computed …

Study of half-metallicity has been performed in a new series of Mn2ScZ (Z= Si, Ge and Sn)
full Heusler alloys using density functional theory with the calculation and implementation of …

The linear wave augmented plane waves method at full potential using the functional
density theory and applying the approximation methods “GGA-PBE, PBE-sol, mBJ and …

In this work, we investigated the structural, thermoelectric, optical, and magnetic properties
of the Fe 2 ZrAs Heusler alloy using ab initio calculations based on density functional theory …

Density functional theory (DFT) calculations are used to find physical characteristics of full
Heusler (FH) alloys Co 2 YZ (Z= S, Ge, Se). Full potential-linearized augmented plane wave …

First-principles calculations were employed to examine the physical properties of the Full
Heusler Nb 2 RuSi Alloy. The structural analysis unveiled the stability of the Full Heusler Nb …

In this manuscript comprehensive first-principles calculations have been presented for Full-
Heusler X 2 MnB (X= Ti, Zr) compounds. This work includes detailed observations of the …

Considering the vast compositional space of Heusler alloys, first-principles-based
calculations are ideally suitable for predicting the ground state structure and tailoring the …

We have performed a broad computational study of two half-Heusler (HH) alloys CrXPb (X=
Sc, Ti) by systematically investigating their structural, mechanical, electronic, magnetic …

Fe 2 MnSn compound was prepared in the form of polycrystalline ingot by arc-melting. In
contrast to the theoretical predictions of stable tetragonal Heusler compound, the material …