Magnetism without Magnetic Ions: Percolation, Exchange and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO

J. Osorio-Guillén, S. Lany, S. V. Barabash, A. Zunger

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Abstract

We investigate theoretically the prospects of ferromagnetism being induced by cation vacancies in nonmagnetic oxides. A single Ca vacancy VCa0 has a magnetic moment due to its open-shell structure but the ferromagnetic interaction between two vacancies extends only to four neighbors or less. To achieve magnetic percolation on a fcc lattice with such an interaction range one needs a minimum of 4.9% vacancies, or a concentration 1.8×1021cm-3. Total-energy calculations for CaO show, however, that due to the high vacancy formation energy even under the most favorable growth conditions one can not obtain more than 0.003% or 1018cm-3 vacancies at equilibrium, showing that a nonequilibrium vacancy-enhancement factor of 103 is needed to achieve magnetism in such systems.

Original languageAmerican English
Article number107203
Number of pages4
JournalPhysical Review Letters
Volume96
Issue number10
DOIs
StatePublished - 2006

NREL Publication Number

  • NREL/JA-590-39260

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