Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 76, Issue 11, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.76.113707
Keywords
5H-BN; first-principles; electronic band structure; indirect band gap
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We calculated the electronic and lattice properties of 5H-BN and related phases. 5H-BN is an sp(3) bonded compound as 2H-BN (wurtzite BN) and 3C-BN (cubic BN). This is a hexagonal layered structure which is determined uniquely. The lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. The calculated lattice properties agree well with experimental results. A calculated electronic band structure of 5H-BN is non-metallic and its band gap is indirect. Valence band maximum (VBM)-conduction band minimum (CBM) of 5H-BN is Gamma-L.
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