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Y. Xu, L. Zhang, T. Cui, Y. Li, Y. Xie, W. Yu, Y. Ma and G. Zou, “First-Principles Study of the Lattice Dynamics, Thermodynamic Properties and Electron-Phonon Coupling of YB6,” Physical Review B, Vol. 76, No. 21, 2007, Article ID: 214103. http://dx.doi.org/10.1103/PhysRevB.76.214103

has been cited by the following article:

• TITLE: Metal Hexaborides with Sc, Ti or Mn

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

  KEYWORDS: Metal Hexaborides; Electronic Structure; Superconductivity; Boron Framework

  JOURNAL NAME: Modeling and Numerical Simulation of Material Science, Vol.3 No.4, October 15, 2013

  ABSTRACT: Comparison of well-determined single crystal data for stoichiometric, or near-stoichiometric, metal hexaborides confirms 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 with the G-M reciprocal space direction within the conduction bands tangential to the Fermi surface. ScB6 band structure and density of states calculations show directions and gap characteristics similar to those of YB6 and LaB6. These calculations for ScB6 suggest that it may be possible to realize superconductivity in this compound if synthesized.