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Metal hexaborides with Sc, Ti or Mn

Mackinnon, Ian D.R., Alarco, Jose A., & Talbot, Peter C. (2013) Metal hexaborides with Sc, Ti or Mn. Modeling and Numerical Simulation of Material Science, 3(4), pp. 158-169.

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Abstract

Comparison of well-determined single crystal data for stoichiometric, or near-stoichiometric, metal hexaborides con-firm previously identified lattice parameter trends using powder diffraction. Trends for both divalent and trivalent forms suggest that potential new forms for synthesis include Sc and Mn hexaborides. Density Functional Theory (DFT) calculations for KB6, CaB6, YB6, LaB6, boron octahedral clusters and Sc and Mn forms, show that the shapes of bonding orbitals are defined by the boron framework. Inclusion of metal into the boron framework induces a reduction in energy ranging from 1 eV to 6 eV increasing with ionic charge. For metals with d1 character, such a shift in energy brings a doubly degenerate band section along the G-M reciprocal space direction within the conduction bands tangential to the Fermi surface. ScB6 band structure and density of states calculations show directional and gap characteristics similar to those of YB6 and LaB6. These calculations for ScB6 suggest it may be possible to realize superconductivity in this compound if synthesized.

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ID Code: 63164
Item Type: Journal Article
Keywords: metal hexaborides, electronic structure, superconductivity, boron framework, density functional theory
DOI: 10.4236/mnsms.2013.34023
ISSN: 2164-5345
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > MACROMOLECULAR AND MATERIALS CHEMISTRY (030300) > Theory and Design of Materials (030307)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2013 Ian D. R. Mackinnon et al.
Copyright Statement: This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Deposited On: 16 Oct 2013 14:33
Last Modified: 17 Oct 2013 11:15

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