Electronic structures, magnetic properties and mechanical stability of half-metallic quaternary Heusler CoMnVTe
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Electronic structures, magnetic properties and mechanical stability of half‑metallic quaternary Heusler CoMnVTe H. M. Huang1 · H. J. Zhou1 · G. Y. Liu1 · A. Laref2 · L. M. Liu1 Received: 1 August 2020 / Accepted: 19 October 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The electronic structures, magnetic properties and mechanical stability of three configurations of a promising half-metallic quaternary Heusler compound CoMnVTe were systematically and comprehensively studied by the first-principle calculations. The results show that type-I and type-II configurations present half-metallic behavior with 100% spin polarization. Especially the type-I configuration has the most stable structure among these three configurations. The type-I, type-II configurations can maintain the half-metallic character within the lattice constant 5.47–6.12 Å and 5.82–6.23 Å, respectively. Anisotropy factor and three-dimensional (3D) Young’s modulus indicate that these three configurations of CoMnVTe compound are anisotropic. The type-I and type-II configurations own stable mechanical properties in some and all half-metallic lattice constant regions, respectively. The test results of strong correlation correction show that the U value has a visible effect on the half-metallic properties of the title compound. The (001)@VTe and (111)@V surfaces of type-I configuration also have half-metallic properties. The robust half-metallic properties and mechanical stability make the quaternary Heusler compound CoMnVTe a promising candidate for spintronic devices. Keywords Heusler · Elastic modulus · Half-metal · First-principle · Surface
1 Introduction Designing and studying half-metallic materials have always been an important topic in spintronics [1, 2]. The main reason is that the half-metallic compounds have special band structures, that is, majority-spin (minority-spin) direction is metal and minority-spin (majority-spin) direction is semiconductor or insulator, resulting in 100% spin polarization. The high spin polarization makes them suitable in spin injection source materials [3, 4]. Since the first half-metallic compound was predicted [5], the theoretical investigates represented by first-principles calculations have been widely used to predict novel half-metallic materials [6–14]. As one of the important members of half-metallic materials, Heusler alloys are particularly concerned due to high Curie temperature and flexible structural character [15–18]. * H. M. Huang [email protected] 1
School of Science, Hubei University of Automotive Technology, Shiyan 442002, China
Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, Saudi Arabia
2
The ternary and quaternary Heusler are typical representatives of Heusler alloys. The ternary Heusler mainly includes half-Heusler alloy and full-Heusler alloy, and their molecular formulas are XYZ, X2YZ, respectively, where X and Y represent transition metal elements and Z refers to a main group element [19, 20]. When one X atom of the
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