Comparison of Functionals for Metal Hexaboride Band Structure Calculations

• 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: HEXABORIDES Density Functional Theory Band Structure SPIN POLARIZATION SUPERCONDUCTIVITY
• 年，卷（期）: clkxjmyszmnyw,（2）
• 页码范围: 53-69
• 页数: 17页
• 分类号: O6

摘要

Density functional calculations of the electronic band structure for superconducting and semiconducting metal hexaborides are compared using a consistent suite of assumptions and with emphasis on the physical implications of computed models. Spin polarization enhances mathematical accuracy of the functional approximations and adds significant physical meaning to model interpretation. For YB6 and LaB6, differences in alpha and beta projections occur near the Fermi energy. These differences are pronounced for superconducting hexaborides but do not occur for other metal hexaborides.