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The electronic properties of an oxygen vacancy at ZrO(2)-terminated (001) surfaces of a cubic PbZrO(3): computer simulations from the first principles.
Phys Chem Chem Phys. 2008 Aug 7;10(29):4258-63. doi: 10.1039/b802740d. Epub 2008 Jun 11.
Phys Chem Chem Phys. 2008.
PMID: 18633546
A first-principles DFT study of UN bulk and (001) surface: comparative LCAO and PW calculations.
Evarestov RA, Bandura AV, Losev MV, Kotomin EA, Zhukovskii YF, Bocharov D.
Evarestov RA, et al. Among authors: zhukovskii yf.
J Comput Chem. 2008 Oct;29(13):2079-87. doi: 10.1002/jcc.21023.
J Comput Chem. 2008.
PMID: 18496791
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