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Electronic Band Structure and Optical Parameters of Spinel SnMg_(2)O_(4) by Modified Becke–Johnson Potential

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Chinese Physics Letters 2012年第10期29卷 193-197页

作者： masood yousaf M.A.Saeed Ahmad Radzi Mat Isa Amiruddin Shaari H.A.Rahnamaye Aliabad Physics Department Faculty of ScienceUniversiti Teknologi MalaysiaSkudai-81310JohorMalaysia Department of Physics Hakim Sabzevari UniversityIran

The electronic band structure and optical parameters of SnMg_(2)O_(4) are investigated by the first-principles technique based on a new potential approximation known as modified Becke–Johnson(mBJ).The direct band gap values by LDA,GGA and EV-GGA are underestimated significantly as compared to mBJ-GGA,which generally provides the results comparable to the experimental ***,the present band gap value(4.85 eV)using mBJ-GGA is greatly enhanced to the previous value by EV-GGA(2.823 eV).The optical parametric quantities(dielectric constant,index of refraction,reflectivity,optical conductivity and absorption coefficient)relying on the band structure are presented and *** first critical point(optical absorption's edge)in SnMg_(2)O_(4) occurs at about 4.85 eV.A strong absorption region is observed,extending between 5.4 eV to 25.0 *** SnMg_(2)O_(4),static dielectric constantε1(0),static refractive index n(0),and the magnitude of the coefficient of reflectivity at zero frequency R(0)are 2.296,1.515 and 0.0419,*** optoelectronic properties indicate that this material can be successfully used in optical devices.

关键词： absorption reflectivity dielectric

Effect of layer sliding on the interfacial electronic properties of intercalated silicene/indium selenide van der Waals heterostructure

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Communications in Theoretical Physics 2022年第3期74卷 112-118页

作者： masood yousaf M W Younis Ahmed S Jbara M Junaid Iqbal Khan G Murtaza M A Saeed Department of Physics Division of Science and TechnologyUniversity of EducationLahore54770Pakistan Department of Chemistry University of Management and TechnologyC-IIJohar TownLahore54770Pakistan Mathematics Department College of Education for Pure ScienceAl-Muthanna UniversitySamawah66001Iraq Laboratory of Theoretical and Experimental Physics Department of PhysicsBahauddin Zakariya UniversityMultan60800Pakistan Materials Modelling Lab Department of PhysicsIslamia College PeshawarKPPakistan Department of Mathematics&Natural Sciences Prince Mohammad Bin Fahd UniversityP.O.Box 1664Alkhobar 31952Saudi Arabia

Methods capable of tuning the properties of van der Waals(vdW)layered materials in a controlled and reversible manner are highly *** electronic properties of two-dimensional vdW heterostructure consisting of silicene and indium selenide(InSe)have been calculated using density functional theory-based computational ***,in order to vary the aforementioned properties,silicene is slid over a InSe layer in the presence of Li *** intercalation of the heterostructure,the buckling parameter associated with the corrugation of silicene decreases from 0.44A to 0.36A,whereas the InSe structure remains *** energy scans reveal a significant increase in the sliding energy barrier for the case of intercalated heterostructure as compared with the unintercalated *** sliding of the silicene encounters the maximum energy barrier of 0.14 *** analysis shows the noteworthy differences between calculated in-plane and out-of-plane part of dielectric function.A variation of the planar average charge density difference,dipole charge transfer and dipole moment have been discussed to elucidate the usability spectrum of the *** employed approach based on intercalation and layer sliding can be effectively utilized for obtaining next-generation multifunctional devices.

关键词： vdW heterostructure intercalation tuning of properties layer sliding interfacial electronic properties

An Insight into the Structural, Electronic and Transport Characteristics of XIn_(2)S_(4) (X = Zn, Hg) Thiospinels using a Highly Accurate All-Electron FP-LAPW+Lo Method

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Chinese Physics Letters 2013年第7期30卷 205-209页

作者： masood yousaf M.A.Saeed Ahmad Radzi Mat Isa H.A.Rahnamaye Aliabad M.R.Sahar Department of Physics Faculty of ScienceUniversiti Teknologi MalaysiaSkudai-81310JohorMalaysia Department of Physics Hakim Sabzevari UniversityIran

The highly accurate full-potential linearized augmented plane wave plus local orbital method is employed to calculate the structural,electronic and transport properties of HgIn_(2)S_(4) and ZnIn_(2)S_(4).For ZnIn_(2)S_(4),the calculated In–S bond length is in good agreement with the experimental *** moduli results suggest that ZnIn_(2)S_(4) can afford more compressional effects than HgIn_(2)S_(4).The present study confirms that both HgIn_(2)S_(4) and ZnIn_(2)S_(4) are indirect band gap materials with band gap values of 0.705 eV and 1.533 eV *** localized region existing in the most bottom valance band of both materials splits into states by 1 eV energy difference under the spin orbital coupling *** plots of charge density predict that chemical bonding in these compounds is a mixture of ionic and covalent *** mass results reveal that mobility of charge carriers in ZnIn_(2)S_(4) is greater than that in HgIn_(2)S_(4).

关键词： effect. orbital charge

Optoelectronic Properties of Pure and Co Doped Indium Oxide by Hubbard and modified Becke–Johnson Exchange Potentials

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Chinese Physics Letters 2013年第12期30卷 107-111页

作者： H.A.Rahnamaye Aliabad M.Bazrafshan H.Vaezi masood yousaf Junaid Munir M.A.Saeed Department of Physics Hakim Sabzevari UniversitySabzevarIran Department of Physics Khayyam Institute of Higher EducationMashhadIran Department of Physics Universiti Teknologi MalaysiaSkudai 81310JohorMalaysia

Structural and optoelectronic properties of pure and Co doped In2O3 are studied by employing the full-potential linearized augmented plane wave method,which is known to produce highly accurate *** principles calculations are performed with ordinary generalized gradient approximation(GGA)along with new Hubbard and modified Becke-Johnson exchange(mBJ)potential *** band gap results are obtained for In2O3 with GGA+U and *** the case of mBJ,the band gap values are 3.5 eV and 3.4 eV for rhombohedral and cubic phases,which are in close agreement with the experimental *** of In by Co 25%alters the energy gap and a spin splitting effect is observed in these *** the spin-up state,it remains semiconductor,whereas for the spin-down state it shows semimetallic *** value of static refractive index n(0)is 1.74 for the cubic phase,while in rhombohedral phase the values of n(0)are 1.77 and 1.74 along xx and zz optical axes,*** calculated optical properties conform anisotropy in the rhombohedral phase and these materials can be potential candidates for the optoelectronics applications.

关键词： behavior Hubbard cubic

An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X=B, Al, Ga, In) by Modified Becke-Johnson Potential

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Communications in Theoretical Physics 2012年第11期58卷 777-784页

作者： masood yousaf M.A. Saeed R. Ahmed M.M. Alsardia Ahmad Radzi Mat Isa A. Shaari Physics Department Faculty of ScienceUniversiti Teknologi MalaysiaUTM Skudai81310 JohorMalaysia

We report the electronic band structure and optical parameters of X-Phosphides (X=B, Al,Ga,In) by first-principles technique based on a new approximation known as modified Becke-Johnson (mBJ). This potential is considered more accurate in elaborating excited states properties of insulators and semiconductors as compared to LDA and GGA. The present calculated band gaps values of BP, AlP, GaP, and InP are 1.867 eV, 2.268 eV, 2.090 eV, and 1.377 eV respectively, which are in close agreement to the experimental results. The band gap values trend in this study is as: Eg (mBJ-GGA/LDA)>Eg (GGA)> Eg (LDA). Optical parametric quantities (dielectric constant, refractive index, reflectivity and optical conductivity) which based on the band structure are also presented and discussed. BP, AlP, GaP, and InP have strong absorption in between the energy range 4-9eV, 4-7eV, 3-7eV, and 2-7eV respectively. Static dielectric constant, static refractive index and coefficient of reflectivity at zero frequency, within mBJ-GGA, are also calculated. BP, AlP, GaP, and InP show significant optical conductivity in the range 5.2-10eV, 4.3-8eV, 3.5-7.2eV, and 3.2-8eV respectively. The present study endorses that the said compounds can be used in opto-electronic applications, for different energy ranges.

关键词：电子能带结构光学参数磷化铝磷化镓磷化铟磷化物约翰逊静态介电常数

Effect of Zn doping on electronic structure and optical properties zincblende GaN(A DFT+U insight)

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Communications in Theoretical Physics 2021年第3期73卷 139-147页

作者： Muhammad Junaid Iqbal Khan Zarfishan Kanwal masood yousaf Hamid Ullah Javed Ahmad Abid Latif Yong-Han Shin Ata Ur Rahman Khalid Laboratory of Theoretical and Experimental Physics Department of PhysicsBahauddin Zakariya UniversityMultan(60800)Pakistan Department of Civil Engineering Faculty of Engineering and TechnologyBahauddin Zakariya UniversityMultan60800Pakistan Department of Physics Division of Science and TechnologyUniversity of EducationTownshipLahore54770Pakistan Multiscale Materials Modelling Laboratory Department of PhysicsUniversity of UlsanUlsan44610Republic of Korea

The development of new materials,having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic *** this fact,we investigated structural,electronic,and optical properties of zincblende GaN doped with selected Zn concentrations(6.25%,12.50%,and 18.70%),using the first-principle calculations based on density functional theory with GGA+*** conducted the entire study using the WIEN2K *** this study,we calculated various significant parametric quantities such as cohesive energies,formation energies,bulk moduli,and lattice constants along with the study of optical and electronic properties by substituting Ga atoms with Zn atoms in 1×2×2 *** structural stability is confirmed by studying the phonon dispersion curves which suggest that Zn:GaN material is stable against the 6.25%and 18.70%Zn concentrations while for 12.50%,it shows *** Hubbard values U=0,2,4,6 eV were added to GGA and the electronic properties were improved with the U=6 *** absorption was blue shifted while the refractive index and dielectric constant were increased with increasing the Zn *** properties are enhanced due to the prime contribution of cations(Zn)3ri *** optical and electronic properties are further discussed in detail in the entire study.

关键词： density functional theory(DFT) optoelectronics Ⅲ-Ⅴsemiconductors optical properties electronic properties structural properties

Conserved vectors and symmetry solutions of the Landau–Ginzburg–Higgs equation of theoretical physics

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Communications in Theoretical Physics 2024年第4期76卷 51-65页

作者： Chaudry masood Khalique Mduduzi Yolane Thabo Lephoko Material Science Innovation and Modelling Research Focus AreaDepartment of Mathematical SciencesNorth-West UniversityMafikeng CampusPrivate Bag X 2046Mmabatho 2735South Africa

This paper is devoted to the investigation of the Landau–Ginzburg–Higgs equation(LGHe),which serves as a mathematical model to understand phenomena such as superconductivity and cyclotron *** LGHe finds applications in various scientific fields,including fluid dynamics,plasma physics,biological systems,and *** study adopts Lie symmetry analysis as the primary framework for *** analysis involves the identification of Lie point symmetries that are admitted by the differential *** leveraging these Lie point symmetries,symmetry reductions are performed,leading to the discovery of group invariant *** obtain explicit solutions,several mathematical methods are applied,including Kudryashov's method,the extended Jacobi elliptic function expansion method,the power series method,and the simplest equation *** methods yield solutions characterized by exponential,hyperbolic,and elliptic *** obtained solutions are visually represented through 3D,2D,and density plots,which effectively illustrate the nature of the *** plots depict various patterns,such as kink-shaped,singular kink-shaped,bell-shaped,and periodic ***,the paper employs the multiplier method and the conservation theorem introduced by Ibragimov to derive conserved *** conserved vectors play a crucial role in the study of physical quantities,such as the conservation of energy and momentum,and contribute to the understanding of the underlying physics of the system.

关键词： Landau-Ginzburg-Higgs equation Lie symmetry analysis group invariant solutions conserved vectors multiplier method Ibragimov's method

Metabolic dysfunction-associated fatty liver disease and low muscle strength: A comment

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World Journal of Gastroenterology 2024年第17期30卷 2371-2373页

作者： masood Muhammad Karim Amna Subhan Butt Department of Gastroenterology The Aga Khan University HospitalKarachi 74800SindhPakistan Department of Medicine Aga Khan University HospitalKarachi 74800Pakistan

The diagnosis of non-alcoholic fatty liver disease(NAFLD)and metabolic dysfunction-associated fatty liver disease only on the basis of laboratory parameter score such as Hepatic Steatosis Index which includes liver enzymes,gender,basal metabolic index,and presence of diabetic mellitus is not sufficient to exclude other causes of deranged liver enzymes especially medications and autoimmune related liver *** the guideline suggests ultrasound is the preferred first-line diagnostic procedure for imaging of NAFLD,as it provides additional diagnostic information and the combination of biomarkers/scores and transient elastography might confer additional diagnostic accuracy and evident from previous similar studies too.

关键词： Non-alcoholic fatty liver disease Metabolic dysfunction associated fatty liver disease Low muscle strength Hepatic Steatosis Index Letter to the editor

Multi-Branch High-Dimensional Guided Transformer-Based 3D Human Posture Estimation

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Computers, Materials & Continua 2024年第3期78卷 3551-3564页

作者： Xianhua Li Haohao Yu Shuoyu Tian Fengtao Lin Usama masood School of Mechanical Engineering Anhui University of TechnologyHuainan232001China School of Artificial Intelligence Anhui University of TechnologyHuainan232001China Key Laboratory of Conveyance Equipment(East China Jiaotong University) Ministry of EducationNanchang330013China

The human pose paradigm is estimated using a transformer-based multi-branch multidimensional directed the three-dimensional(3D)method that takes into account self-occlusion,badly posedness,and a lack of depth data in the per-frame 3D posture estimation from two-dimensional(2D)mapping to 3D ***,by examining the relationship between the movements of different bones in the human body,four virtual skeletons are proposed to enhance the cyclic constraints of limb ***,multiple parameters describing the skeleton are fused and projected into a high-dimensional *** a multi-branch network,motion features between bones and overall motion features are extracted to mitigate the drift error in the estimation ***,the estimated relative depth is projected into 3D space,and the error is calculated against real 3D data,forming a loss function along with the relative depth *** article adopts the average joint pixel error as the primary performance *** to the benchmark approach,the estimation findings indicate an increase in average precision of 1.8 mm within the Human3.6M sample.

关键词： Key point detection 3D human posture estimation computer vision deep learning