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Magnetism induced by sp dopant in ionic insulator (Li2O): A DFT study
, G. Kalpana
Published in
2011
Volume: 1349
   
Issue: PART A
Pages: 1117 - 1118
Abstract
First-principles calculations were performed to investigate the occurrence of spin polarization in the Lithium metal oxide (Li2O) in its ground state antifluorite structure with non-magnetic (M: F, Cl, Br and I) dopants. Total energy calculations show that the antifluorite ferromagnetic state is more stable than the antifluorite non-magnetic state at equilibrium volume. The calculations reveal that non-magnetic substitutional doping at cation site can induce stable half-metallic ferromagnetic ground state in Li2O host. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 2.00μB per dopant atom. © 2011 American Institute of Physics.
About the journal
JournalAIP Conference Proceedings
ISSN0094243X