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Home  >  Journal list  >  Journal of the Society of Materials Science, Japan  >  Vol.59  No.9 (2010)  >  pp.660-665

Journal of the Society of Materials Science, Japan
<<Previous article Vol.59  No.9 (2010)   pp.660 - 665 Next article>>

Polarization Analysis of Ga1-xAlxN and Zn1-xMgxO by First-Principles Calculation

Kazuto KOIKE1), Takahiro AOKI1), Syun IIDA2), Yasuhito FUKUTA3), Yasutomo UETSUJI1)2), Shigehiko SASA1), Masataka INOUE1) and Mitsuaki YANO1)
1) Nanomaterials Microdevices Res. Center, Osaka Inst. of Tech.
2) Dept. of Mech. Eng., Osaka Inst. of Tech.
3) Major of Mech. Eng., Faculty of Eng., Osaka Inst. of Tech.

Physical parameters of Ga1-xAlxN and Zn1-xMgxO wurtzite crystals (x = 0 and 0.5) were analyzed using first-principles calculation. A plane-wave pseudopotential method was employed to a density functional theory, and the effect of alloying on the lattice parameters, spontaneous polarization in the c-axis direction, elastic stiffness and piezoelectric stress constants were calculated. Polarization effect in the heterosystems of Zn-polar Zn0.5Mg0.5O/ZnO and O-polar ZnO/Zn0.5Mg0.5O as well as Ga-polar Ga0.5Al0.5N/GaN and N-polar GaN/Ga0.5Al0.5N was compared by estimating their interface charges. The interface charges of the former two systems were estimated to be ∼5 times larger than those of the latter two assuming the strained structures by pseudomorphic growth.

ZnO, Zn1-xMgxO, GaN, Ga1-xAlxN, First-principles calculation, Spontaneous polarization, Piezoelectric polarization, Two-dimensional electron gas

Received: January 14, 2010
Published online: September 18, 2010
Copyright (c) 2010 by The Society of Materials Science, Japan



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