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Author Li, Lei ♦ Lei, Gang ♦ Gao, Qiang ♦ Deng, Jian-Bo ♦ Hu, Xian-Ru
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword 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
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 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.
ISSN 00255408
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-08-15
Publisher Place United States
Journal Materials Research Bulletin
Volume Number 68


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