Comparison of Functionals for Metal Hexaboride Band Structure Calculations


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.

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Alarco, J. , Talbot, P. and Mackinnon, I. (2014) Comparison of Functionals for Metal Hexaboride Band Structure Calculations. Modeling and Numerical Simulation of Material Science, 4, 53-69. doi: 10.4236/mnsms.2014.42008.

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The authors declare no conflicts of interest.


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