Electronic Structure and Spontaneous Polarization in Sc
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概要
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We performed first-principles calculations of the spontaneous polarization and electronic band structures in Sc<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N alloys assuming their growth on freestanding GaN. We found an apparent deviation from the Vegard's law of the lattice constants of the Sc<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N alloys lattice-matched to GaN. It was supposed that this deviation comes from the different bonding properties of IIIB and IIIA nitrides, resulting in different crystal structures, such as hexagonal and wurtzite structures. As was reported in our previous report on Y<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N [K. Shimada et al.: J. Appl. Phys. 110 (2011) 074114], we also found that in Sc<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N alloys, the superlattice-like structure of Sc atoms reduced the magnitude of spontaneous polarization [K. Shimada et al.: Semicond. Sci. Technol. 27 (2012) 105014]. The magnitude of the spontaneous polarization of Sc<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N is larger than that of Y<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N in a wide mole fraction range of Ga. We found the nonlinearity and dependence of the atomic arrangement of Sc in the alloys. The band-gap energies at \Gamma have the same characteristics as the spontaneous polarization. The band-gap energies of Sc<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N are also larger than those of Y<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N in the wide mole fraction range of Ga. The band structures of Sc<inf>x</inf>Al<inf>y</inf>Ga<inf>1-x-y</inf>N have a direct gap at \Gamma and form a flat band around the valence band top originating from the hybridization of the Sc 3d and N 2p electrons.
- 2013-08-25
著者
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Sota Takayuki
Department Of Electric Electronics And Computer Engineering Waseda University
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Chichibu Shigefusa
Institute Of Applied Physics And 21st Century Center-of-excellence Office University Of Tsukuba
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SHIMADA Kazuhiro
Department of Electric, Electronics, and Computer Engineering, Waseda University
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Sazawa Hiroyuki
Tsukuba Material Development Laboratory, Sumitomo Chemical Co., Ltd., Tsukuba, Ibaraki 300-3294, Japan
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Hata Masahiro
Tsukuba Research Laboratory, Sumitomo-Chemical Co., Ltd., Tsukuba, Ibaraki 300-3294, Japan
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Takada Tomoyuki
Tsukuba Research Laboratory, Sumitomo-Chemical Co., Ltd., Tsukuba, Ibaraki 300-3294, Japan
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Chichibu Shigefusa
Institute of Multidisciplinary Research of Advanced Materials, Tohoku University, Sendai 980-8577, Japan
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