Structural phase transition of boron nitride compound
The full-potential band-structure scheme based on the linear combination of overlapping nonorthogonal local-orbital (FPLO) is used. The crystal potential and density are represented as a lattice sum of local overlapping nonspherical contributions. The energetic transitions of BN of zinc-blende and w...
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| Format: | Article |
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Elsevier BV
2004
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| Online Access: | http://eprints.utm.my/id/eprint/12339/ http://dx.doi.org/10.1016/j.ssc.2004.08.020 |
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| Summary: | The full-potential band-structure scheme based on the linear combination of overlapping nonorthogonal local-orbital (FPLO) is used. The crystal potential and density are represented as a lattice sum of local overlapping nonspherical contributions. The energetic transitions of BN of zinc-blende and wurtzite structures are calculated using the band structure scheme. The energy gap at ambient pressure is found to be indirect for the two structures. The structural properties of two structures of BN are (obtained from the total energy calculations) and the total density of states are calculated. The phase transition parameter of BN is investigated. The ionicity character of BN has been calculated to test the validity of our recent models. The results are in reasonable agreement with experimental and other theoretical results. |
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