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Comparison of well-determined single crystal data forstoichiometric, or near-stoichiometric, metal hexaborides confirms previously identified lattice parameter trends using powder diffraction. Trendsfor both divalent and trivalent forms suggest that potential new forms forsynthesis include Sc and Mn hexaborides. Density Functional Theory DFTcalculations for KB6, CaB6, YB6, LaB6,boron octahedral clusters and Sc and Mn forms show that the shapes of bondingorbitals are defined by the boron framework. Inclusion of metal into the boronframework induces a reduction in energy ranging from 1 eV to 6 eV increasingwith ionic charge. For metals with d1 character, such a shift inenergy brings a doubly degenerate band section along with the G-Mreciprocal space direction within the conduction bands tangential to the Fermisurface. ScB6 band structure and density of states calculations showdirections and gap characteristics similar to those of YB6 and LaB6.These calculations for ScB6 suggest that it may bepossible to realize superconductivity in this compound if synthesized.

KEYWORDS

Metal Hexaborides; Electronic Structure; Superconductivity; Boron Framework

Cite this paper

I. Mackinnon, J. Alarco and P. Talbot -Metal Hexaborides with Sc, Ti or Mn,- Modeling and Numerical Simulation of Material Science, Vol. 3 No. 4, 2013, pp. 158-169. doi: 10.4236-mnsms.2013.34023.





Author: Ian D. R. Mackinnon, Jose A. Alarco, Peter C. Talbot

Source: http://www.scirp.org/



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