Abstract
We theoretically study the electronic properties, and,pressure-induced solid-solid phase transformation by InN by using the first-principles pseudopotential method. The wurtzite (B4), rocksalt (B1), zinc-blende (B3), CsCl-type (B2), and Cmcm crystal structures of InN have been considered. The calculations indicate that the phase transitions from B4 phase to B1 phase and B3 structure to B1 structure occur at a transition pressure of 10.2 and 9.6 GPa, respectively. The detailed volume changes during the phase transformations were analyzed. Moreover, the analysis of the band structure indicates that the bandgap of B4 phase is direct, while B1 phase is indirect under high-pressure. The mechanism of these changes of band structures was analyzed. The positive pressure derivative of the indirect and direct gap indicates that it is impossible to make B1 phase of InN metallic up to 200 GPa. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call