TY - JOUR
T1 - An empirical potential approach to structural stability of GaN xAs1-x
AU - Suda, Takashi
AU - Kangawa, Yoshihiro
AU - Nakamura, Kohji
AU - Ito, Tomonori
N1 - Funding Information:
This work was partly supported by JSPS Research for the Future Program in the Area of Atomic Scale Surface and Interface Dynamics.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2003/11
Y1 - 2003/11
N2 - Structural stability of GaNxAs1-x including zinc blende (ZB)-wurtzite (W) structures and miscibility is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies of ZB and W forms are calculated for bulk GaNxAs1-x over the entire concentration range. The calculated results predict that the structural phase transition from ZB to W occurs at x∼0.4, which differs from x∼0.7 estimated by electrostatic energy contributions. The shift of the ZB-W structural transition concentration toward x∼0.4 is clarified in terms of difference in bond length between ZB- and W-GaNxAs1-x. Based on these findings, the miscibility of GaNxAs1-x is discussed by excess energy calculations.
AB - Structural stability of GaNxAs1-x including zinc blende (ZB)-wurtzite (W) structures and miscibility is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies of ZB and W forms are calculated for bulk GaNxAs1-x over the entire concentration range. The calculated results predict that the structural phase transition from ZB to W occurs at x∼0.4, which differs from x∼0.7 estimated by electrostatic energy contributions. The shift of the ZB-W structural transition concentration toward x∼0.4 is clarified in terms of difference in bond length between ZB- and W-GaNxAs1-x. Based on these findings, the miscibility of GaNxAs1-x is discussed by excess energy calculations.
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U2 - 10.1016/S0022-0248(03)01556-2
DO - 10.1016/S0022-0248(03)01556-2
M3 - Article
AN - SCOPUS:0141707778
SN - 0022-0248
VL - 258
SP - 277
EP - 282
JO - Journal of Crystal Growth
JF - Journal of Crystal Growth
IS - 3-4
ER -