Electronic Structure and Magnetic Properties of the (111), (110), and (001) Surfaces for the Full Heusler Alloy Zr 2 VGa
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ORIGINAL PAPER
Electronic Structure and Magnetic Properties of the (111), (110), and (001) Surfaces for the Full Heusler Alloy Zr2VGa Jabbar M. Khalaf Al-zyadi 1 & Hassan I. Asker 1 & Kai-Lun Yao 2,3 Received: 20 June 2020 / Accepted: 21 August 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this paper, the electronic and magnetic properties of the Zr2VGa (111), (001), and (110) surfaces are studied via the firstprinciples calculations based on the density-functional theory. The calculations indicate that the Zr2VGa full-Heusler alloy displays a half-metallic behavior with a total spin magnetic moment of 2.0 μB at the equilibrium lattice parameter of 6.657 Ǻ. The energy band gap is 0.28 eV at the Fermi level. A weak relaxation at the terminations of the (111) and (001) surfaces is obtained which means that the terminations are stable. However, the stronger relaxations are at the terminations of the (110) surface. Examining the electronic density of states, the half-metallicity is determined which was verified in the bulk Zr2VGa and it is destroyed at the (111), (001) and (110) surfaces. Furthermore, it is discovered that the atomic spin magnetic moments at the Zr(2)Ga-terminated (001) surface is decreased compared to those of the bulk Zr2VGa, while the magnetic moments are increased at the Zr(1) and V-terminated (111) surfaces. Keywords Full-Heusler alloy . Half-metallic ferromagnet . Surface properties . Density of states
1 Introduction Half-metallic (HM) materials displaying a full spin polarization (100%) are still capturing the attention of the researchers due to their fabulous physical properties, a situation that established these materials as suitable building blocks for spintronic devices [1, 2]. The HM materials can be effectively used as spin injectors for many spin-dependent devices including the magnetic memories [3, 4]. Since the discovery of the first HM material in 1983 by de Groot and his collaborators [5] when the half-Heusler NiMnSb and PtMnSb alloys were investigated, researchers have been continuously digging for other alloys which predict the HM properties. Many novel ferromagnetic materials have been introduced to the * Jabbar M. Khalaf Al-zyadi [email protected] 1
Department of Physics, College of Education For Pure Sciences, University of Basrah, Basrah 6100, Iraq
2
School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China
3
International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015, China
literature through theoretical first-principles studies. These materials, especially the semi-Heusler structure type, are highly efficient in several magnetic field applications due their significantly small values of spin magnetic moment and low energy losses [6]. The most interesting property of HM materials is the metallic behavior of the one spin channel along with the semiconducting performance of the other channel at the Fermi level. Among the ha
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