MATAR, Samir F.; SUBRAMANIAN, Mass A.; ETOURNEAU, Jean

doi:10.1016/j.commatsci.2013.12.027

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

SUBRAMANIAN, Mass A.
Department of Chemistry

ETOURNEAU, Jean
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Computational Materials Science. 2014, vol. 84, p. 355-359

Elsevier

Résumé en anglais

From DFT based calculations establishing energy-volume equations of state, a proposition of high pressure candidate structures with reduced volumes, namely columbite and trirutile are proposed for fordite mineral SnNb2O6. The key effect is the destabilization of divalent tin in fordite towards tetravalent state upon compression. This is helped with smaller size tetravalent tin. The remarkable electronic structure change is the transformation from semi-conducting fordite to metallic high pressure forms thanks to the electron transfer from Sn to Nb and O as quantified from charge density analyses.< Réduire

Mots clés en anglais

Fordite mineral

DFT

High pressure

Equation of states

Density of states

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Pressure induced metallization of fordite SnNb2O6 from first principles

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