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Article overview
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Electronic Structure of Calcium Hexaboride within the Weighted Density Approximation | Z. Wu
; D.J. Singh
; R.E. Cohen
; | Date: |
14 Dec 2003 | Subject: | Strongly Correlated Electrons | cond-mat.str-el | 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. | Source: | arXiv, cond-mat/0401246 | Services: | Forum | Review | PDF | Favorites |
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