Theoretical study of phase stability, electronic and magnetic properties of Rh${}_2$CrGe${}_{1-x}$Al${}_x$ ($x=0$, $0.25$, $0.50$, $0.75$ and $1$) Heusler alloys by FP-LAPW method

Abstract

First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of Rh${}_2$CrGe${}_{1-x}$Al${}_x$($x=0$, $0.25$, $0.50$, $0.75$ and $1$). The results showed that for Rh${}_2$CrAl and Rh${}_2$CrGe, the Cu${}_2$MnAl-type structure is energetically more stable than Hg${}_2$CuTi-type structure at the equilibrium volume. The calculated densities of states for Rh${}_2$CrAl and Rh${}_2$CrGe show half-metallic and nearly half-metallic behavior, respectively. Rh${}_2$CrGe${}_{1-x}$Al${}_x$ ($x=0.25$, $0.50$, $0.75$) these alloys show a half-metallic character, and these compounds are predicted to be good candidates for spintronic applications.

9 pages, 3 figures, 2 tables