First-principles study of 5H-BN

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.