First-principles calculations of a new half-metallic Heusler alloy FeCrAs
Based on the previous research and summary, a new half-metallic Heusler alloy FeCrAs have been proposed. The density functional theory of spin polarization is calculated by using the first-principles calculation software CASTEP to determine the lattice constants of FeCrAs compounds in half-Heusler s...
Gespeichert in:
Veröffentlicht in: | Journal of alloys and compounds 2020-04, Vol.820, p.153118, Article 153118 |
---|---|
Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | Based on the previous research and summary, a new half-metallic Heusler alloy FeCrAs have been proposed. The density functional theory of spin polarization is calculated by using the first-principles calculation software CASTEP to determine the lattice constants of FeCrAs compounds in half-Heusler structure. The effect of each element on its half-metallicity and the formation of band gap are calculated. The total magnetic moment is calculated and verified theoretically. The range of lattice distortion which keeps half -metallic properties was studied to ensure its half-metallic properties. In the calculation process, the role of Fe atom in the crystal cell, based on the theory of level splitting in the crystal field of the complexes, has been studied. According to the calculations, the FeCrAs compound of Half-Heusler phase is a new Heusler alloy.
•A new half-metallic Heusler alloy FeCrAs has been proposed.•Energy level splitting and cobond hybridization of Fe and Cr atoms are explained.•d-states of 3d transition metals influence the formation of spin-down bandgap. |
---|---|
ISSN: | 0925-8388 1873-4669 |
DOI: | 10.1016/j.jallcom.2019.153118 |