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Magnetism induced by nonmagnetic dopant in Li 2O, Na 2O, K 2O and Rb 2O: First-principles calculations
, G. Kalpana
Published in
2012
Volume: 47
   
Issue: 5
Pages: 2316 - 2321
Abstract
First-principles calculations based on the tight-binding linear muffin-tin orbital (TB-LMTO) method are performed to investigate the occurrence of spin polarization in the alkali-metal oxides (M 2O) [M: Li, Na, K, Rb] in antifluorite (anti-CaF 2-type) structure with non-magnetic sp (F, Cl, Br and I) dopants. The calculations reveal that non-magnetic substitutional doping at cation site can induce stable half-metallic ferromagnetic ground state in I 2-VI compounds. Total energy calculations show that the antifluorite ferromagnetic state is energetically more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 2.00 μB per dopant atom. © 2011 Springer Science+Business Media, LLC.
About the journal
JournalJournal of Materials Science
ISSN00222461