Comparison of Functionals for Metal Hexaboride Band Structure Calculations

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

作者机构：Institute for Future EnvironmentsQueensland University of Technology Gardens Point Campus BrisbaneAustralia Institute for Future EnvironmentsQueensland University of Technology Gardens Point Campus BrisbaneAustralia Science and Engineering Faculty Queensland University of Technology Gardens Point Campus BrisbaneAustralia 

出 版 物：《Modeling and Numerical Simulation of Material Science》 (材料科学建模与数值模拟（英文）)

年 卷 期：2014年第4卷第2期

页      面：53-69页

学科分类：07[理学] 0703[理学-化学] 

主　　题：Hexaborides Density Functional Theory Band Structure Spin Polarization Superconductivity 

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.