Electronic Structure Calculations of Hex
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H. Ripplinger; K. Schwarz; P. Blaha
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Article
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1997
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Elsevier Science
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English
β 281 KB
The electronic structures of several CaB 6 -type hexaborides and boron carbide, B 4 C, are studied by the full-potential linearized-augmented plane-wave (LAPW) method within density functional theory. The hexaborides contain inter-and intraoctahedral boron-boron bonds, which under pressure decrease