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Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb)

Journal of Modern Physics 2022年第4期13卷 414-431页

作者： yacouba Issa diakite Yuriy Malozovsky Cheick Oumar Bamba lashounda Franklin Diola Bagayoko 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

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.

关键词： Gallium Antimonide BZW Method Self-Consistent Calculation Density Functional Theory Band Gap

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Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs)

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Journal of Modern Physics 2017年第4期8卷 531-546页

作者： yacouba Issa diakite Sibiri D. Traore Yuriy Malozovsky Bethuel Khamala lashounda Franklin Diola Bagayoko Departement of Studies and Research (DSR) in Physics College of Science and Technology (CST) University of Science Techniques and Technologies of Bamako (USTTB) Bamako Mali Department of Mathematics Physics and Science and Mathematics Education (MP-SMED) Southern University and A & M College in Baton Rouge (SUBR) Baton Rouge LA USA Department of Computational Sciences University of Texas at El Paso (UTEP) El Paso TX USA

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 Å, 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 Å, 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.

关键词： Density Functional Theory BZW-EF Method Electronic Properties Band Gap Predictions Gallium Arsenide

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Human-water interactions associated to cercarial emergence pattern and their influences on urinary schistosomiasis transmission in two endemic areas in Mali

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Infectious Diseases of Poverty 2024年第4期13卷 103-104页

作者： Bakary Sidibe Privat Agniwo Assitan diakite Boris Agossou Eyaton-olodj Segnito Savassi Safiatou Niare Doumbo Ahristode Akplogan Hassim Guindo Moudachirou Ibikounle laurent Dembele Abdoulaye Djimde Jerome Boissier Abdoulaye Dabo Department of Epidemiology of Infectious Diseases Faculty of Pharmacy University of Sciences Techniques and Technologies of Bamako Bamako Mali Centre de Recherche Pour la Lutte Contre Les Maladies Infectieuses Tropicales (CReMIT/TIDRC) Université d’Abomey-Calavi Abomey-Calavi Bénin IHPE Univ. Montpellier CNRS Ifremer Univ. Perpignan Via Domitia Perpignan France

Background Mali is known to be a schistosomiasis-endemic country with a limited supply of clean *** has forced many communities to rely on open freshwater bodies for many human-water contact(HWC)***,the relationship between contact with these water systems and the level of schistosome infection is cur-rently receiving limited *** study assessed human-water interactions including cercarial emergence pat-tern and their influences on urinary schistosomiasis transmission in two communities in the Kayes district of *** We carried out a parasitological study frst in children in September 2021,then a cross-sectional study of quantitative observations of human-water contact activities in the population,and finally a study of snail infectiv-ity at contact points in September *** study took place in two communities,Fangoune Bamanan and Diakalel in the Kayes region of western *** chronobiological study focused on cercarial release from naturally infected *** cercariae were molecularly genotyped by targeting the cox1 region,and the ITS and 18S ribosmal DNA gene(18S rDNA)regions of the *** between sociodemographic parameters,human water-contact points and hematuria were established using multivariate statistical analysis or the logistic regression *** The main factor predisposing the 97 participants to water contact was domestic activity(62.9%).Of the 378 snails collected at 14 sampling sites,27(7.1%)excreted schistosome cercariae,with 15.0%(19/126)at Fangoune Bamanan and 3.3%(8/252)at *** release of Schistosoma cercariae shows three different patterns in Fangoune Bamanan:(i)an early release peak(6:00-8:00 AM),(i)a mid-day release peak(10:00 AM-12:00 PM)and(ili)a double peak:(6:00-8:00 AM)and(6:00-8:00 PM)cercariae release;and two release patterns in Diakalel:early release(6:00-8:00 AM)and(il)mid-day release(12:00-2:00 PM).All cercariae released during early diurnal(6:00-8:00 AM)or nocturnal

关键词： Schistosomiasis Chronobiology Cercarial emission Snail Water contact Mali

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Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO)

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Journal of Modern Physics 2017年第12期8卷 1938-1949页

作者： Cheick Oumar Bamba Richard Inakpenu yacouba I. diakite lashounda Franklin Yuriy Malozovsky Anthony D. Stewart Diola Bagayoko Department of Physics Southern University and A&M College Baton Rouge LA USA Department of Physics University of Sciences Techniques and Technologies of Bamako Bamako Mali

We report details of our ab-initio, self-consistent density functional theory (DFT) calculations of electronic and related properties of wurtzite beryllium oxide (w-BeO). Our calculations were performed using a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. Unlike previous DFT studies of BeO, the implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by the work of Ekuma and Franklin (BZW-EF), ensures the full physical content of the results of our calculations, as per the derivation of DFT. We present our computed band gap, total and partial densities of states, and effective masses. Our direct band gap of 10.30 eV, reached by using the experimental lattice constants of a = 2.6979 Åand c = 4.3772 Åat room temperature, agrees very well the experimental values of 10.28 eV and 10.3 eV. The hybridization of O and Be p states in the upper valence bands, as per our calculated, partial densities of states, are in agreement with corresponding, experimental findings.

关键词： Density Functional Theory BZW-EF Method Accurate Calculated Properties

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