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Title: Half-metallic ferromagnetism in Fe-doped Zn{sub 3}P{sub 2} from first-principles calculations

Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zinc Phosphide (Zn{sub 3}P{sub 2}). Our results show that the half-metallic ground state and ferromagnetic stability for the small Fe concentrations considered in our study. The stability of the doped material has been studied by calculating the heat of formation and analyzing the minimum total energies in nonmagnetic and ferromagnetic phases. A large value of the magnetic moment is obtained from our calculations and our calculation suggests that the Fe-doped Zn{sub 3}P{sub 2} may be a useful material in semiconductor spintronics.
Authors:
;  [1]
  1. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102 (India)
Publication Date:
OSTI Identifier:
22269233
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 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; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERROMAGNETISM; FORMATION HEAT; GROUND STATES; SEMICONDUCTOR MATERIALS; ZINC; ZINC PHOSPHIDES