Electronic and Magnetic Properties of Nearly Spin-gapless Semiconducting FeVTaAl and FeCrZrAl

Authors

Caden Sadler, University of Northern IowaFollow
Samuel Smith, Cedar Falls High SchoolFollow
Nhat Phat Nguyen, University of Northern IowaFollow
Brandon Schmidt, University of Northern IowaFollow
Parashu Kharel, South Dakota State UniversityFollow
Paul M. Shand, University of Northern IowaFollow
Pavel V. Lukashev, University of Northern IowaFollow

Comments

First published in AIP Advances, v15 i3 (Mar 2025) published by AIP Publishing. DOI: https://doi.org/10.1063/9.0000855

Document Type

Article

Publication Version

Published Version

Journal/Book/Conference Title

Aip Advances

Volume

15

Issue

3

First Page

1

Last Page

6

Abstract

Here, we present results of a computational study of electronic, magnetic, and structural properties of FeVTaAl and FeCrZrAl, quaternary Heusler alloys that have been recently reported to exhibit spin-gapless semiconducting behavior. Our calculations indicate that these materials may crystallize in regular Heusler cubic structure, which has a significantly lower energy than the inverted Heusler cubic phase. Both FeVTaAl and FeCrZrAl exhibit ferromagnetic alignment, with an integer magnetic moment per unit cell at equilibrium lattice constant. Band structure analysis reveals that while both FeVTaAl and FeCrZrAl indeed exhibit nearly spin-gapless semiconducting electronic structure at their optimal lattice parameters, FeVTaAl is a 100% spin-polarized semimetal, while FeCrZrAl is a magnetic semiconductor. Our calculations indicate that expansion of the unit cell volume retains 100% spin-polarization of both compounds. In particular, both FeVTaAl and FeCrZrAl are 100% spin-polarized magnetic semiconductors at the largest considered lattice constant. At the same time, at smaller lattice parameters, both compounds exhibit a more complex electronic structure, somewhat resembling half-metallic properties. Thus, both of these alloys may be potentially useful for practical applications in spin-based electronics, but their electronic structure is very sensitive to the external pressure. We hope that these results will stimulate experimental efforts to synthesize these materials.

Department

Department of Physics

Original Publication Date

3-18-2025

Object Description

1 PDF File

DOI of published version

10.1063/9.0000855

Repository

UNI ScholarWorks, Rod Library, University of Northern Iowa

Copyright

©2025 The Author(s)

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.

Language

en

File Format

application/pdf

Recommended Citation

Sadler, Caden; Smith, Samuel; Nguyen, Nhat Phat; Schmidt, Brandon; Kharel, Parashu; Shand, Paul M.; and Lukashev, Pavel V., "Electronic and Magnetic Properties of Nearly Spin-gapless Semiconducting FeVTaAl and FeCrZrAl" (2025). Faculty Publications. 6789.
https://scholarworks.uni.edu/facpub/6789