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Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs)
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作者 Yacouba Issa Diakite Sibiri D. Traore +3 位作者 Yuriy Malozovsky Bethuel Khamala Lashounda Franklin Diola Bagayoko 《Journal of Modern Physics》 2017年第4期531-546,共16页
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-con-sistent calculations employed a local density approximation (... We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-con-sistent calculations employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. We strictly followed the Bagayoko, Zhao, and William (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, direct band gap of 1.429 eV, at an experimental lattice constant of 5.65325 &Aring;, is in excellent agreement with the experimental values. The calculated, total density of states data reproduced several experimentally determined peaks. We have predicted an equilibrium lattice constant, a bulk modulus, and a low temperature band gap of 5.632 &Aring;, 75.49 GPa, and 1.520 eV, respectively. The latter two are in excellent agreement with corresponding, experimental values of 75.5 GPa (74.7 GPa) and 1.519 eV, respectively. This work underscores the capability of the local density approximation (LDA) to describe and to predict accurately properties of semiconductors, provided the calculations adhere to the conditions of validity of DFT. 展开更多
关键词 Density Functional Theory BZW-EF Method ELECTRONIC Properties BAND Gap Predictions GALLIUM ARSENIDE
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Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb)
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作者 Yacouba Issa Diakite Yuriy Malozovsky +2 位作者 Cheick Oumar Bamba Lashounda Franklin Diola Bagayoko 《Journal of Modern Physics》 2022年第4期414-431,共18页
This article reports the results of our investigations on electronic and transport properties of zinc blende gallium antimonide (zb-GaSb). Our ab-initio, self-consistent and non-relativistic calculations used a local ... This article reports the results of our investigations on electronic and transport properties of zinc blende gallium antimonide (zb-GaSb). Our ab-initio, self-consistent and non-relativistic calculations used a local density approximation potential (LDA) and the linear combination of atomic orbital formalism (LCAO). We have succeeded in performing a generalized minimization of the energy, using the Bagayoko, Zhao and Williams (BZW) method, to reach the ground state of the material while avoiding over-complete basis sets. Consequently, our results have the full physical content of density functional theory (DFT) and agree with available, corresponding experimental data. Using an experimental room temperature lattice constant of 6.09593?, we obtained a direct band gap of 0.751 eV, in good agreement with room temperature measurements. Our results reproduced the experimental locations of the peaks in the total density of valence states as well as the measured electron and hole effective masses. Hence, this work points to the capability of ab-initio DFT calculations to inform and to guide the design and the fabrication of semiconductor based devices—provided a generalized minimization of the energy is performed. 展开更多
关键词 Gallium Antimonide BZW Method Self-Consistent Calculation Density Functional Theory Band Gap
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