$Ab$ $intito$ study on some new spin-gapless semiconductors: The Zr-based quanternary Heusler alloys

TL;DR

This study uses ab initio calculations to explore the electronic and magnetic properties of Zr-based quaternary Heusler alloys, revealing their potential as room-temperature stable spin-gapless semiconductors with high Curie temperatures.

Contribution

It provides the first ab initio analysis of Zr-based quaternary Heusler alloys, demonstrating their spin-gapless semiconductor behavior and high Curie temperatures.

Findings

Alloys are (nearly) spin-gapless semiconductors.

Alloys have large band gaps indicating room temperature stability.

Curie temperatures are above room temperature.

Abstract

Employing $ab$ $intito$ electronic structure calculations, we have investigated electronic and magnetic properties of the Zr-based quanternary Heusler alloys: ZrCoVIn, ZrFeVGe, ZrCoFeP, ZrCoCrBe and ZrFeCrZ (Z=In and Ga). Our $ab$ $intito$ calculation results show that all the alloys are (or nearly) spin-gapless semiconductors. All the alloys have large band gaps, indicating the stability of them at room temperature. The Slater-Pauling behaviours of these alloys are discussed as well. The values of Curie temperature of all the alloys are estimated. And it is found that the values of the Curie temperature for all our calculated quanternary Heusler alloys are higher than that of room temperature.