Comparison of Functionals for Metal Hexaboride Band Structure Calculations  

作　　者：Jose A. Alarco Peter C. Talbot Ian D. R. Mackinnon 

机构地区：[1]Institute for Future Environments,Queensland University of Technology, Gardens Point Campus, Brisbane,Australia [2]Institute for Future Environments,Queensland University of Technology, Gardens Point Campus, Brisbane,Australia Science and Engineering Faculty, Queensland University of Technology, Gardens Point Campus, Brisbane,Australia

出　　处：《Modeling and Numerical Simulation of Material Science》2014年第2期53-69,共17页材料科学建模与数值模拟（英文）

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.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.

关 键 词：HEXABORIDES Density Functional Theory BAND Structure SPIN Polarization SUPERCONDUCTIVITY 

分 类 号：O6[理学—化学]