Electronic Structure of Calcium Hexaboride within the Weighted Density Approximation

Details Electronic Structure of Calcium Hexaboride within the Weighted Density Approximation Electronic Structure of Calcium Hexaboride within the Weighted Density Approximation

2004-01-14

arxiv.org/abs/cond-mat/0401246v1

Physics

Condensed Matter

Strongly Correlated Electrons

1 figure

Scientific paper

10.1103/PhysRevB.69.193105

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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