Abstract
The electronic and magnetic states of beryllium monoxide BeO with lattice vacancies were investigated by the PAW-VASP ab initio band structure method. In the presence of defects in the beryllium sublattice, vacancy-induced magnetic moments arise on the oxygen atoms, and the nonstoichiometric Be1−x O passes to the magnetic half-metal state.
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Original Russian Text Copyright © 2007 by I. R. Shein and A. L. Ivanovskii
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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1210–1213, November–December, 2007.
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Shein, I.R., Ivanovskii, A.L. Vacancy-induced magnetism of beryllium monoxide. J Struct Chem 48, 1145–1147 (2007). https://doi.org/10.1007/s10947-007-0183-9
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DOI: https://doi.org/10.1007/s10947-007-0183-9