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Hafner, J.R., Wolverton, C. and Ceder, G. (2006) Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research. MRS Bulletin, 31, 659-668. http://dx.doi.org/10.1557/mrs2006.174

has been cited by the following article:

• 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.