Electronic Resource
[S.l.]
:
American Institute of Physics (AIP)
Journal of Applied Physics
65 (1989), S. 4815-4817
ISSN:
1089-7550
Source:
AIP Digital Archive
Topics:
Physics
Notes:
The electronic structure, charge distribution, magnetic moment, and binding energies are studied in transition-metal monoxides using the discrete variational method in the embedded scheme within the local density formalism. Defect structures such as 1:0, 2:1, 4:1, and 7:2 (vacancy:interstitial ratio) were evaluated with respect to the ideal structure. Ti loses its moment in the 4:1 structure as the 3d electrons are depopulated in the process of redistribution. Mn shows the highest magnetic moment as in the atomic case but varies over a range of 2.23–4.96 μB depending upon the defect structure. Our calculations predict greater stability for the 2:1 defect structure in TiO and MnO. The interstitial metal ion tends to be in a trivalent state in accord with experiments.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.343238
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