Theoretical study of phase stability, electronic and magnetic properties of Rh2CrGe1-xAlx (x = 0, 0.25, 0.50, 0.75 and 1) Heusler alloys by FP-LAPW method

Kadjaoud Kadjaoud,Rached Rached,Merabet Merabet,Benalia Benalia,Belacel Belacel,Dahmane Dahmane,Zami Zami,Djoudi Djoudi,Mokhtari Mokhtari

doi:10.5488/cmp.23.13701

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.

Highlights

Heusler alloys have been a subject of unprecedented research since their discovery in 1903 by the German engineer F
We focused our study on the structural, electronic and magnetic properties of Rh2CrGe1−xAlx (x = 0, 0.25, 0.50, 0.75) compounds
We have carried out first principles calculations using the full potential linear augmented plane wave (FP-LAPW) methods [17] as implemented in the WIEN2k code [18] in the framework of the density functional theory (DFT) [19, 20] within the generalized gradient approximation (GGA-PBE) [21]

Summary

Introduction

Heusler alloys have been a subject of unprecedented research since their discovery in 1903 by the German engineer F. Magnetic Heusler alloys are mostly used in spin-based electronic devices [5], thermoelectric [6, 7] and superconductors [8]. Both high-spin polarizations and half-metallicity are lately considered as the key factors in such type of materials [9, 10]. The possibility of tuning the electronic and magnetic properties, especially the spin polarization, many of X2Y Z full, half and inverse Heusler compounds have been explored. We focused our study on the structural, electronic and magnetic properties of Rh2CrGe1−xAlx (x = 0, 0.25, 0.50, 0.75) compounds. The rest of the paper is arranged as follows: section 2 includes computational details and the method of calculation, section 3 is devoted to the results and discussion, and section 4 is a summary of our conclusions

Computational method

Structural properties

Electronic and magnetic properties

Conclusion