TITLE:
Comparison of Functionals for Metal Hexaboride Band Structure Calculations
AUTHORS:
Jose A. Alarco, Peter C. Talbot, Ian D. R. Mackinnon
KEYWORDS:
Hexaborides; Density Functional Theory; Band Structure; Spin Polarization; Superconductivity
JOURNAL NAME:
Modeling and Numerical Simulation of Material Science,
Vol.4 No.2,
March
28,
2014
ABSTRACT: 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.