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

Journal Article · Thu Apr 24 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4872860· OSTI ID:22269233

Jaiganesh, G., E-mail: [e-mail]; Jaya, S. Mathi, E-mail: [e-mail] ^[1]

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1. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102 (India)

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.

• OSTI ID: 22269233
• Journal Information: AIP Conference Proceedings, Vol. 1591, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
FERROMAGNETISM
FORMATION HEAT
GROUND STATES
SEMICONDUCTOR MATERIALS
ZINC
ZINC PHOSPHIDES