Next Article in Journal
The Exoskeleton Balance Assistance Control Strategy Based on Single Step Balance Assessment
Next Article in Special Issue
Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys
Previous Article in Journal
Organic Crystals for THz Photonics
Previous Article in Special Issue
First-Principles Prediction of Skyrmionic Phase Behavior in GdFe2 Films Capped by 4d and 5d Transition Metals
Article

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

1
School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China
2
Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, and JARA, 52425 Jülich, Germany
3
Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, Mascara 29000, Algeria
*
Authors to whom correspondence should be addressed.
Appl. Sci. 2019, 9(5), 883; https://doi.org/10.3390/app9050883
Received: 3 January 2019 / Revised: 18 January 2019 / Accepted: 29 January 2019 / Published: 1 March 2019
(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)
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. View Full-Text
Keywords: half-metallic materials; first-principles calculations; quaternary Heusler compound half-metallic materials; first-principles calculations; quaternary Heusler compound
Show Figures

Graphical abstract

MDPI and ACS Style

Liu, W.; Zhang, X.; Jia, H.; Khenata, R.; Dai, X.; Liu, G. Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds. Appl. Sci. 2019, 9, 883. https://doi.org/10.3390/app9050883

AMA Style

Liu W, Zhang X, Jia H, Khenata R, Dai X, Liu G. Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds. Applied Sciences. 2019; 9(5):883. https://doi.org/10.3390/app9050883

Chicago/Turabian Style

Liu, Wenbin, Xiaoming Zhang, Hongying Jia, Rabah Khenata, Xuefang Dai, and Guodong Liu. 2019. "Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds" Applied Sciences 9, no. 5: 883. https://doi.org/10.3390/app9050883

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop