Electronic, magnetic, half-metallic and mechanical properties of a new quaternary Heusler compound ZrRhTiTl: Insights from first-principles studies. (January 2018)

• Record Type: Journal Article
• Authors: Wang, Xiaotian; Zhao, Weiqi; Cheng, Zhenxiang; Dai, Xuefang; Khenata, R.
• Is Part Of: Solid state communications. Volume 269(2018)
• Page Start: 125
• Page End: 130
• Publication Date: 2018-01
• Subjects: A. Half-metals -- C. Band structures -- D. Magnetic properties -- E. First-principles prediction; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2017.10.021
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: In this paper, we have investigated the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound ZrRhTiTl by means of the first-principles calculations. With the help of the generalized gradient approximation (GGA) in the scheme of Perdew-Burke-Enzerhof (PBE), we reveal that the ZrRhTiTl is an excellent half-metallic material (HMM) at its equilibrium lattice constant 6.70 Å. In the minority-spin direction, a quite large band gap (Ebg ) of 0.584 eV and a half-metallic band-gap (EHM ) of 0.137 eV can be observed. For ZrRhTiTl, the formation energy of −1.18 eV and the cohesive energy of 19.35 eV suggest that it is a thermo-stabilized material in theory. The formation mechanism of EHM in the minority-spin direction has also been discussed by considering of the possible d - d hybridization between Zr, Ti and Rh elements. The total magnetic moment of ZrRhTiTl is 2 μB and it satisfies the famous Slater-Pauling rule Mt = Zt -18. Two types of strain, i.e., uniform strain and tetragonal deformation, have been taken into account to examine the magneto-electronic and half-metallic behaviors of ZrRhTiTl EQH compound. Finally, we show that ZrRhTiTl is mechanically stable, ductile and anisotropic. Highlights: ZrRhTiTl is a new HMM at its equilibrium lattice constant. ZrRhTiTl is mechanically stable, ductile and anisotropic. The origin of the band-gap of ZrRhTiTl has been studied. The total magnetic moment satisfies the Slater-Pauling rule Mt = Zt -18. Electronic, magnetic, half-metallic and mechanical properties of ZrRhTiTl were studied.