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Aleksandr Pishtshev and Mihhail Klopov Assessing structural bonding aspects of multiband superconductors through impurity-induced local lattice distortions: A case study on MgB2 International Journal of Quantum Chemistry 113

Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24024

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The Mg-site substitution effects on the local structural and bonding properties of the magnesium diboride doped solutions are studied through a series of ab initio simulations. The Zn, Cu and Zr substitutional cations are considered. These impurities demonstrate an insignificant impact on the local geometry of the boron layer. In the context of the cation properties, the existence of two different trends in the substitution effects is found and discussed.

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