Pressure induced Metallization of Fordite SnNb₂O₆ from First Principles Public Deposited

http://ir.library.oregonstate.edu/concern/articles/q811km447

This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Elsevier and can be found at:  http://www.journals.elsevier.com/computational-materials-science/.

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  • 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.
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  • Matar, S. F., Subramanian, M. A., & Etourneau, J. (2014). Pressure induced metallization of fordite SnNb₂O₆ from first principles. Computational Materials Science, 84, 355-359. doi:10.1016/j.commatsci.2013.12.027
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