Kazuaki Kobayashi and Shojiro Komatsu 2010 J. Phys.: Conf. Ser. 215 012111 doi:10.1088/1742-6596/215/1/012111
Kazuaki Kobayashi and Shojiro Komatsu
Show affiliationsWe calculated the electronic and lattice properties of 6H-AlN under various pressure conditions. The pressure conditions are hydrostatic, biaxial, and uniaxial compression and expansion. The 6H polytype has two structures. One is ABCBCB (ABC notation) and the other is ABCACB. 6H-AlN(ABCBCB) is energetically more favorable than 6H-AlN(ABCACB). Symmetry and hexagonality (H[%]) of 6H-AlN(ABCBCB) are P3m1 and 67 %, respectively. The electronic band structures of 6H-AlN polytypes under the ambient pressure show indirect band gaps. The band gap of 6H-AlN(ABCBCB) is closer to direct than that of 6H-AlN(ABCACB). The lattice properties of 6H-AlN(ABCBCB) under the various pressure conditions were optimized automatically by the first-principles molecular dynamics (FPMD) method. We also calculated the electronic band structures, the band gap values, the valence band maximum (VBM), and conduction band minimum (CBM) of 6H-AlN(ABCBCB) under the various pressure conditions. Their electronic band structures are non-metallic and band gaps are indirect with the exception of a few cases. The indirect band gap transforms to direct under expansion conditions.
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
62.50.-p High-pressure effects in solids and liquids
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 1 (2010)
Kazuaki Kobayashi and Shojiro Komatsu 2010 J. Phys.: Conf. Ser. 215 012111
P J Allisy-Roberts et al 2007 Metrologia 44 06006
H C McEvoy 2008 Metrologia 45 03002
G Ratel et al 2006 Metrologia 43 06006
Peter Sperfeld 2008 Metrologia 45 02002
P J Allisy-Roberts et al 2009 Metrologia 46 06007
Siegfried Noack and Ralf Matschat 2008 Metrologia 45 08012
I Outola et al 2008 Metrologia 45 06014
M Stock et al 2006 Metrologia 43 03001
Ilknur Kocas et al 2008 Metrologia 45 07005