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Title: First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure

Abstract

Graphical abstract: Spin-polarized total and atomic DOS at S-(1 1 1) terminated slab and bulk in CsCl-type RbS. - Highlights: • The half metallic properties of CsCl-type RbS and KS have been studied. • The RbS's and KS's (1 1 1) slabs have been investigated. • Surface energy of RbS's and KS's (1 1 1) slabs are calculated. - Abstract: The electronic and magnetic properties of RbS and KS in CsCl structure have been investigated by using the full-potential local-orbital minimum-basis method. Calculating the relation between the total energies and lattice parameters for RbS and KS, we find out that the equilibrium lattice parameters are 4.02 Å and 3.84 Å for RbS and KS, respectively. According to our calculations in generalized gradient approximation approximation, both RbS and KS are half-metallic ferromagnets with the magnetic moments of 1 μ{sub B} per formula unit, and band gap of 4.287 eV for RbS and 4.395 eV for KS. We also have studied the electronic and magnetic properties of (1 1 1) surfaces of RbS and KS, and have found out that the half-metallicity of their bulk is preserved in all of those surfaces. Finally, through the calculations of formation energy of RbS andmore » KS, it is found that their thin films are stable in the equilibrium conditions, and the Rb-terminated (1 1 1) slab of RbS and the K-terminated (1 1 1) slab of KS are more stable than their S-terminated (1 1 1) slabs. All of the above properties lead the compounds of RbS and KS in CsCl structure to be promising candidates for spintronic applications.« less

Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
22475859
Resource Type:
Journal Article
Journal Name:
Materials Research Bulletin
Additional Journal Information:
Journal Volume: 68; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0025-5408
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CESIUM CHLORIDES; COMPUTERIZED SIMULATION; ELECTRONIC STRUCTURE; FORMATION HEAT; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; METALLICITY; POTASSIUM SULFIDES; RUBIDIUM SULFIDES; RUTHERFORD BACKSCATTERING SPECTROSCOPY; SURFACE ENERGY; SURFACES; THIN FILMS

Citation Formats

Li, Lei, Lei, Gang, Gao, Qiang, Deng, Jian-Bo, and Hu, Xian-Ru, E-mail: huxianru@lzu.edu.cn. First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure. United States: N. p., 2015. Web. doi:10.1016/J.MATERRESBULL.2015.03.048.
Li, Lei, Lei, Gang, Gao, Qiang, Deng, Jian-Bo, & Hu, Xian-Ru, E-mail: huxianru@lzu.edu.cn. First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure. United States. doi:10.1016/J.MATERRESBULL.2015.03.048.
Li, Lei, Lei, Gang, Gao, Qiang, Deng, Jian-Bo, and Hu, Xian-Ru, E-mail: huxianru@lzu.edu.cn. Sat . "First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure". United States. doi:10.1016/J.MATERRESBULL.2015.03.048.
@article{osti_22475859,
title = {First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure},
author = {Li, Lei and Lei, Gang and Gao, Qiang and Deng, Jian-Bo and Hu, Xian-Ru, E-mail: huxianru@lzu.edu.cn},
abstractNote = {Graphical abstract: Spin-polarized total and atomic DOS at S-(1 1 1) terminated slab and bulk in CsCl-type RbS. - Highlights: • The half metallic properties of CsCl-type RbS and KS have been studied. • The RbS's and KS's (1 1 1) slabs have been investigated. • Surface energy of RbS's and KS's (1 1 1) slabs are calculated. - Abstract: The electronic and magnetic properties of RbS and KS in CsCl structure have been investigated by using the full-potential local-orbital minimum-basis method. Calculating the relation between the total energies and lattice parameters for RbS and KS, we find out that the equilibrium lattice parameters are 4.02 Å and 3.84 Å for RbS and KS, respectively. According to our calculations in generalized gradient approximation approximation, both RbS and KS are half-metallic ferromagnets with the magnetic moments of 1 μ{sub B} per formula unit, and band gap of 4.287 eV for RbS and 4.395 eV for KS. We also have studied the electronic and magnetic properties of (1 1 1) surfaces of RbS and KS, and have found out that the half-metallicity of their bulk is preserved in all of those surfaces. Finally, through the calculations of formation energy of RbS and KS, it is found that their thin films are stable in the equilibrium conditions, and the Rb-terminated (1 1 1) slab of RbS and the K-terminated (1 1 1) slab of KS are more stable than their S-terminated (1 1 1) slabs. All of the above properties lead the compounds of RbS and KS in CsCl structure to be promising candidates for spintronic applications.},
doi = {10.1016/J.MATERRESBULL.2015.03.048},
journal = {Materials Research Bulletin},
issn = {0025-5408},
number = ,
volume = 68,
place = {United States},
year = {2015},
month = {8}
}