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Title: Half-metallic ferromagnetism in chalcopyrite type compounds ZnMX{sub 2} (M=Sc, V, Mn, Fe; X = P, As)

Electronic structure and magnetic properties of ZnMX{sub 2} (M=Sc, V, Mn and Fe; X= As and P) compounds in body centred tetragonal chalcopyrite structure have been investigated using first-principles calculations based on density functional theory (DFT) within the local spin density approximation (LSDA). The spin-polarized electronic band structure and density of states of all these compounds show that the spin-up electrons have metallic and the spin-down electrons have a semiconducting gap and the magnetic moment mainly originates from the strong spin polarization of 3d states of transition metal (M=Sc, V, Mn and Fe) atoms and p-like states of anion X (P and As) atoms.
Authors:
;  [1]
  1. Department of Physics, Anna University, Chennai – 600025 (India)
Publication Date:
OSTI Identifier:
22490458
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANIONS; APPROXIMATIONS; ATOMS; CHALCOPYRITE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; ELECTRONS; FERROMAGNETISM; IRON ARSENIDES; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE COMPOUNDS; SCANDIUM PHOSPHIDES; SPIN; SPIN ORIENTATION; VANADIUM COMPOUNDS; ZINC COMPOUNDS