First-principles study of magnetism and phase stabilities of V2 based antiferromagnetic Heusler alloys
Abstract
We investigate the phase stability and magnetism of V 2 based antiferromagnetic semiconductors by first-principles calculations. We first analyze the phase stability of the designed alloys by calculating the convex hull and find that keeping Al atoms in the Z sites is crucial to guarantee the stability against the segregation. The V 2 Y Al ( Y = V , Nb, and Ta) systems have relatively small hull distances and Néel temperatures higher than 1000 K are evaluated. The strong antiferromagnetic coupling between V atoms is rapidly decreasing with increasing the number of electrons due to the appearance of ferromagnetic double-exchange interaction. By applying a uniaxial strain to induce tetragonal distortion, a relatively large magneto-crystalline anisotropy energy is obtained for V 2TaAl. It is claimed that V 2 Y Al are thought to be good candidates for antiferromagnetic spintronics including gate-tunable magnetic properties.
- Publication:
-
Journal of Applied Physics
- Pub Date:
- May 2020
- DOI:
- 10.1063/1.5143826
- Bibcode:
- 2020JAP...127s3904K