K T Park et al 1987 J. Phys. C: Solid State Phys. 20 1241 doi:10.1088/0022-3719/20/9/014
Band-structure calculations for boron nitrides with three different crystal structures
K T Park, K Terakura and N Hamada
Show affiliationsThe band structures of zincblende, hexagonal and wurtzite BN have been calculated using the full-potential linear augmented-plane-wave (FLAPW) method systematically. The present results for zincblende and hexagonal BN are compared with earlier calculations. For the wurtzite structure, the work is the first ab initio calculation. The possibility of inter-layer states of hexagonal BN playing a crucial role in intercalation problems-which are already being studied experimentally-is discussed on the basis of the variation of the energy levels with respect to the variation of the c axis: the Gamma 1+ inter-layer state becomes the minimum of the conduction band with about 15% expansion of the c axis. A total-energy calculation gives bulk moduli of 3.53 and 3.49 Mbar for zincblende and wurtzite structures, respectively.
- PACS
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71.15.Nc Total energy and cohesive energy calculations
71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons
- Subjects
- Dates
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Issue 9 (30 March 1987)
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Band-structure calculations for boron nitrides with three different crystal structures
K T Park et al 1987 J. Phys. C: Solid State Phys. 20 1241
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J J Forney et al 1977 J. Phys. C: Solid State Phys. 10 1887
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A J Thakkar and V H Smith Jr 1974 J. Phys. B: At. Mol. Phys. 7 L321
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J H Whealton 1974 J. Phys. B: At. Mol. Phys. 7 1602
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D J Newman and C D Taylor 1972 J. Phys. B: At. Mol. Phys. 5 2332
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