Bulk and surfaces half-metallicity of RbSe with zinc-blende structure: first-principles study
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Bulk and surfaces half‑metallicity of RbSe with zinc‑blende structure: first‑principles study Jabbar M. Khalaf Al‑zyadi1 · Ahmed Hamad Ati1 · Kai‑ Lun Yao2,3 Received: 10 April 2020 / Accepted: 9 July 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this paper, the electronic, magnetic, and half-metallicity characteristics of the bulk as well as (111) and (001) surfaces of zinc-bland RbSe compound are explained using the first-principles calculations. All of calculations are performed through GGA approximations, and the results reveal that both the bulk and ends of the surfaces preserve the half-metallic property. In addition, the stability of the surfaces is computed. It is discovered that the Rb-terminated (001) is the most stable one compared to other terminates. Based on the magnetic characteristic computations, the spin magnetic moment of bulk is equal to 1 µB, while this value has changed at the surfaces due to the effects of surface states. All of the above-mentioned properties mark this compound as a suitable promising candidate for spintronics applications. Keywords Zinc-blende RbSe · Half-metallic ferromagnetism · Electronic band structure · Cohesive energy · Surface
1 Introduction The field of spintronics originated from nanotechnology and denoted the role performed by electron spin in solidstate physics as well as promising devices that specifically exploit spin properties and/or charge degrees of freedom [1–4]. The materials with the high electron spin polarization (P) have now become the core of the spintronics devices. These materials which are called the half-metallic materials present both metallic and semiconducting performances. In fact, they have a semiconducting property in the minority band along with a metallic behavior in the majority band with high electron spin polarization, p = 1. The half-metallic materials are considered as the most important candidate for many applications. In 1983, de-Groot was able to discover half-metallic ferromagnet of the half-Heusler NiMnSb and PtMnSb materials [5]. Materials such as Heusler alloys * 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
are divided into half-Heusler alloys such as NaCrAs [6], full-Heusler alloys such as normal C o2TiSn, and inverse Zr2RhGa [7], and quaternary Heusler alloys such as CoZrInSi [8], while another type of half-metallic materials is binary compounds which is separated into zinc-blende (ZB) [9], rock salt (RS) [10], CsCl [11], and wurtzite (WZ) structures [12]. There are many compositions that have been found to have the half-metallic property such as metallic oxides [13] and perovskites [14]. From the above, the halfmetallic (HM) and magnet
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