Electronic structure of Calcium hexaborides Page: 1 of 14
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Electronic Structure of Calcium Hexaborides
Byounghak Lee* and Lin-Wang Wang
Computational Research Division, Lawrence Berkeley
National Laboratory, Berkeley, California 94720
We present a theoretical study of crystal and electronic structures of CaB6 within a screened-
exchange local density approximation (sX-LDA). Our ab initio total energy calculations show that
CaB6 is a semiconductor with a gap of > 1.2 eV, in agreement with recent experimental obser-
vations. We show a very sensitive band gap dependence on the crystal internal parameter, which
might partially explain the scatter of previous theoretical results. Our calculation demonstrates
that it is essential to study this system simultaneously for both crystal structures and electronic
properties, and that the sX-LDA provides an ideal method for this problem.
PACS numbers: 71.15.Mb, 71.20.Nr
*Electronic address: firstname.lastname@example.org
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Lee, Byounghak & Wang, Lin-Wang. Electronic structure of Calcium hexaborides, article, June 15, 2005; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc891739/m1/1/: accessed November 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.