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First-Principles Calculations of Energy Band for Wurtzite ZnO under Uniaxial Loading along [0001] Direction

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Abstract:

First-principles calculations are carried out to analyze the variation of the energy gap and the absolute value of the crystal-field splitting energy of wurtzite zinc oxide under uniaxial loading along [0001] direction. The uniaxial loading in [0001] direction is predicted to be more effective to adjust the energy gap than applying the hydrostatic pressure, without changing the direct energy-gap nature. The top of the valence band is sensitive to the uniaxial stress, and the absolute value of the crystal-field splitting energy reaches the minimum when the uniaxial stress is about 2 GPa. The variation in electronic properties originates mainly from the relatively lower density of the valence electrons in c-axis direction.

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Periodical:

Applied Mechanics and Materials (Volumes 633-634)

Pages:

324-328

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.633-634.324

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Online since:

September 2014

Authors:

Li Xin Li*, Jun Liang Zhao, Xue Mao Guan

Keywords:

Energy Band, First-Principles Calculations, Uniaxial Loading, Wurtzite ZnO

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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