DFT study of iron impurity in ZrSiO4
Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electroni...
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| Format: | article |
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2013
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| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/19178 |
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