Metal Hexaborides with Sc, Ti or Mn

• 作者: Ian D. R. Mackinnon Jose A. Alarco Peter C. Talbot
• 来源期刊: 材料科学建模与数值模拟(英文)
• 学科: 化学
• 关键词: METAL HEXABORIDES ELECTRONIC Structure SUPERCONDUCTIVITY BORON Framework
• 年，卷（期）: clkxjmyszmnyw_2013,（4）
• 页码范围: 158-169
• 页数: 12页
• 分类号: O6

摘要

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.