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High‐pressure structural and electronic properties of InN
Author(s) -
Feng Wenxia,
Cui Shouxin,
Hu Haiquan,
Zhao Wei
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945164
Subject(s) - pseudopotential , wurtzite crystal structure , band gap , materials science , phase (matter) , condensed matter physics , electronic structure , direct and indirect band gaps , electronic band structure , crystal structure , crystallography , phase transition , chemical physics , chemistry , zinc , optoelectronics , metallurgy , physics , organic chemistry
We theoretically study the electronic properties and pressure‐induced solid–solid phase transformation of 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.