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

Liu, Wenbin; Zhang, Xiaoming; Jia, Hongying; Khenata, Rabah; Dai, Xuefang; Liu, Guodong

doi:10.3390/app9050883

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

by

Wenbin Liu

¹,

Xiaoming Zhang

¹,

Hongying Jia

²,

Rabah Khenata

³,

Xuefang Dai

^1,* and

Guodong Liu

^1,*

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

Submission 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)

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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 μ_B per formula unit and obeys the Slater-Pauling rule, M_t = Z_t − 18 (M_t and Z_t 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.

Keywords: half-metallic materials; first-principles calculations; quaternary Heusler compound

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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

APA Style

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

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

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