Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb)
Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb)作者机构：Department of Studies and Research (DSR) in Physics Center of Calculation Modeling and Simulation (CCMS) College of Sciences and Techniques (CST) University of Sciences Techniques and Technologies of Bamako (USTTB) Bamako Mali Department of Mathematics and Physics (DMP) Southern University and A & M College Baton Rouge LA USA Louisiana State University (LSU) Baton Rouge LA USA
出 版 物：《Journal of Modern Physics》 (现代物理（英文）)
年 卷 期：2022年第13卷第4期
页 面：414-431页
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学]
主 题：Gallium Antimonide BZW Method Self-Consistent Calculation Density Functional Theory Band Gap
摘 要：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.
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