Electronic Structure of Calcium Hexaboride within the Weighted Density Approximation

Abstract

We report calculations of the electronic structure of CaB${}_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density approximation (LDA) results, but in accord with recent experimental data. In particular, we find an $X$-point band gap of 0.8 eV. The WDA correction of the LDA error in describing the electronic structure of CaB${}_6$ is discussed in terms of the orbital character of the bands and the better cancelation of self-interactions within the WDA.

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Cited by in corpus (3)

• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
• Optical spectroscopy study on the electronic structure of $E{u}_{1-x}C{a}_x{B}_6$