Back to Search Start Over

Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds

Authors :
Wenbin Liu
Xiaoming Zhang
Hongying Jia
Rabah Khenata
Xuefang Dai
Guodong Liu
Source :
Applied Sciences, Vol 9, Iss 5, p 883 (2019)
Publication Year :
2019
Publisher :
MDPI AG, 2019.

Abstract

The electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have half-metallic characteristics by showing 100% spin polarization near the Fermi level. The half-metallicity is robust to the tetragonal distortion and uniform strain of the lattice. The total magnetic moment is 2 μB per formula unit and obeys the Slater-Pauling rule, Mt = Zt − 18 (Mt and Zt represent for the total magnetic moment and the number of total valence electrons in per unit cell, respectively). The elastic constants, formation energy, and cohesive energy were also theoretically calculated to help understand the possibility of experimental synthesis and the mechanical properties of these two compounds.

Details

Language :
English
ISSN :
20763417
Volume :
9
Issue :
5
Database :
Directory of Open Access Journals
Journal :
Applied Sciences
Publication Type :
Academic Journal
Accession number :
edsdoj.83d5b47a2be4ec7a0ad3826b5744fe6
Document Type :
article
Full Text :
https://doi.org/10.3390/app9050883