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Application of k \(\cdot \) p method on band structure of GaAs obtained through joint density-functional theory

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Abstract

The structural and electronic properties of zinc-blende GaAs were calculated within the framework of plane-wave density-functional theory code JDFTx by using Becke 86 in 2D and PBE exchange-correlation functionals from libXC. The standard optimized norm-conserving Vanderbilt pseudopotentials were used to calculate optimized lattice constants, band gap and spin–orbit (SO) split-off parameter. The calculated values of optimized lattice constants and direct band gap are in satisfactory agreement with other published theoretical and experimental findings. By including SO coupling, conduction bands and valence bands were studied under parabolicity to calculate effective masses. The calculated values of effective masses and SO split-off parameter are in satisfactory agreement with most recent findings. This study will be useful for more computational studies related to semiconductor spintronic devices.

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Acknowledgement

This work was supported by the National Science Foundation of China under Grant No. 11674223.

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Authors and Affiliations

  1. School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai, 200240, People’s Republic of China

    WAQAS MAHMOOD & BING DONG

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  1. WAQAS MAHMOOD
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  2. BING DONG
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Correspondence to WAQAS MAHMOOD.

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MAHMOOD, W., DONG, B. Application of k \(\cdot \) p method on band structure of GaAs obtained through joint density-functional theory. Bull Mater Sci 43, 235 (2020). https://doi.org/10.1007/s12034-020-02204-5

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