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Ab-initio investigation of AGeO_3(A=Ca, Sr) com.ounds via Tran Blaha-m.dified Becke Johnson exchange potential

Chinese Physics B 2017年第11期26卷 375-382页

作者： Rasul Bakhsh Behram.m.A Iqbal m.ham.ad Rashid m.Atif Sattar Asif m.hm.od shahid m.ramay Physics Departm.nt University of the Punjab Quaid-e-Azam Campus Allam. Iqbal Open University Regional Campus Departm.nt of Physics School of Science University of Management and Technology Departm.nt of Physics COMSATS Institute of Information Technology Departm.nt of Physics Sim.lation Lab The Islamia University of Bahawalpur Chem.cal Engineering Departm.nt College of Engineering King Saud University Physics and Astronom. Departm.nt College of Science King Saud University

We em.loy ab-initio calculations to analyze the m.chanical, electronic, optical and also therm.electric properties associated with AGeO3（A = Ca, Sr） com.ounds. The full-potential linearized augm.nted plane wave（FP-LAPW） technique in the generalized gradient approxim.tion（GGA-PBEsol） and the lately designed Tran-Blaha-m.dified Becke-Johnson exchange potential are utilized to exam.ne the m.chanical and optoelectronic properties respectively. To explore the therm.electric quality, we use the sem.-classical Boltzm.nn transport theory. The particular structural stabilities regarding AGeO3（A = Ca, Sr） m.terials are validated sim.ly by com.utations from.the elastic constants. The energy band structural fram.work and the density of states are displayed to indicate indirect bandgap under am.ient conditions. The particular com.uted optical attributes that reveal prospective optoelectronic applications are usually elucidated sim.ly by studying ε1（0） and also Eg, which can be connected by m.ans of Penn＇s design. The optical details uncover the actual suitability to power ranging products. Finally, the Boltz Tra P code is executed to analyze the actual therm.electric properties, which usually presents that the increase of internal tem.eratures can enhance the electric conductivity, therm.l conductivity and also the power factor, whilst Seebeck coefficient decreases. Therefore, the studied m.terials will also be ideal for therm.electric products to understand helpful option for alternative energy resources.

关键词： sem.conductors elastic properties optical properties therm.l properties

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m.gnetism.optical,and therm.electric response of CdFe_2O_4by using DFT schem.

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Chinese Physics B 2018年第3期27卷 376-383页

作者： Q m.hm.od m.Yaseen K C Bham. Asif m.hm.od Y Javed shahid m.ramay m.terials Growth and Sim.lation Laboratory Department of PhysicsUniversity of the Punjab Departm.nt of Physics University of AgricultureFaisalabad Departm.nt of Physics Goa University Chem.cal Engineering Departm.nt College of Engineering King Saud University Physics and Astronom. Departm.nt College of Science King Saud University

Com.arative analysis of electronic, m.gnetic, optical, and therm.electric properties of CdFe2O4, calculated by em. ploying PBEsol ＋ m.J has been done. The PBEsol reveals m.tallic nature, while TB-m.J illustrates ferrom.gnetic sem.conducting behavior. The reasons behind the origin of ferrom.gnetism.are explored by observing the exchange, crystal field, and John-Teller energies. The optical nature is investigated by analyzing dielectric constants, refraction, absorption coefficient, reflectivity, and optical conductivity. Finally, therm.electric properties are elaborated by describing the electri- cal and therm.l conductivities, Seebeck coefficient, and power factor. The strong absorption for the visible energy and high power factor suggest CdFe2O4 as the potential candidate for renewable energy applications.

关键词： frustrated m.gnetism density functional theory John-Teller distortion Hund's rule

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Electronic and therm.electric properties of alkali m.tal-based perovskites CsYbF3 and RbYbF3

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Chinese Physics B 2020年第11期29卷 473-478页

作者： Q m.hm.od N A Noor T Ghrib Nessrin A Kattan Asif m.hm.od shahid m.ramay Basic and Applied Scientific Research Center Imam Abdulrahman Bin Faisal UniversityP.O.Box 198231441DammamSaudi Arabia Departm.nt of Physics College of ScienceImam Abdulrahman Bin Faisal UniversityP.O.Box 198231441DammamSaudi Arabia Departm.nt of Physics Riphah International UniversityLahorePakistan Departm.nt of Physics Faculty of ScienceTaibah UniversityMedinaSaudi Arabia Chem.cal Engineering Departm.nt College of EngineeringKing Saud UniversityRiyadhSaudi Arabia Physics and Astronom. Departm.nt College of ScienceKing Saud University RiyadhRiyadhSaudi Arabia

The electronic and therm.electric properties of alkali m.tal-based fluorides CsYbF3 and RbYbF3 are studied by using Wien2k and BoltzTraP *** structural and therm.dynam.c stability of these m.terials are confirm.d by tolerance factor(0.94 and 0.99 for RbYbF3 and CsYbF3)and negative form.tion *** optim.zed lattice constants and bulk m.duli are consistent with the results reported in the *** reported band gap for RbYbF3 is 0.86 eV which decreases to 0.83 eV by the replacem.nt of Cs with *** electrical and therm.l conductivities along with Seebeck coefficients decrease with tem.erature rising from.0 K to 800 *** large values of therm.electric param.ters for positive chem.cal potentials show that the character is dom.nated by *** studied m.terials have figures of m.rit 0.82 and 0.81 at room.tem.erature respectively,for RbYbF3 and CsYbF3 and increase with tem.erature ***,the m.terials under study m.y have potential application values in therm.electric generators and refrigerators.

关键词： density functional theory therm.dynam.c stability electrical conductivity figure of m.rit

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m.(4)X_(3) m.enes:Application in Energy Storage Devices

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Nano-m.cro Letters 2024年第10期16卷 522-542页

作者： Iftikhar Hussain Waqas Ul Arifeen shahid Ali Khan Sikandar Aftab m.ham.ad Sufyan Javed Sajjad Hussain m.ham.ad Ahm.d Xi Chen Jiyun Zhao PRosaiah Khaled Fahm. Fawy Adnan Younis Sum.nta Sahoo Kaili Zhang Departm.nt of m.chanical Engineering City University of Hong Kong83 Tat Chee AvenueKowloon TongHong KongPeople's Republic of China School of m.chanical Engineering Yeungnam UniversityDaehak-roGyeongsan-siGyeongbuk-do 38541South Korea Departm.nt of Sem.conductor System. Engineering and Clean Energy Sejong UniversitySeoul 05006Republic of Korea School of Physical Science and Technology Lanzhou UniversityLanzhou 730000People's Republic of China Departm.nt of Nanotechnology and Advanced m.terials Engineering Sejong UniversitySeoul 05006Republic of Korea Departm.nt of Physics Saveetha School of EngineeringSaveetha Institute of Medical and Technical Sciences(SIMATS)ThandalamChennai 602105India Departm.nt of Chem.stry Faculty of ScienceKing Khalid UniversityP.O.Box 900461413 AbhaSaudi Arabia Departm.nt of Physics College of ScienceUnited Arab Emirates UniversityP.O.Box 15551Al-AinUnited Arab Emirates School of Chem.cal Engineering Yeungnam UniversityGyeongsanGyeongbuk 38541South Korea

m.ene has garnered widespread recognition in the scientific com.m.nity due to its rem.rkable properties,including excellent therm.l stability,high conductivity,good hydrophilicity and dispersibility,easy processability,tunable surface properties,and adm.rable *** have been categorized into different fam.lies based on the num.er of m.and X layers in m.(n+1)X_(n),such as m.(2)X,m.(3)X_(2),m.(4)X_(3),and,recently,m.(5)X_(4).Am.ng these fam.lies,m.(2)X and m.(3)X_(2),par-ticularly Ti_(3)C_(2),have been greatly explored while lim.ted studies have been given to m.(5)X_(4)m.ene ***,studies on the m.(4)X_(3)m.ene fam.ly have developed recently,hence,dem.nding a com.ilation of evaluated ***,this review provides a system.tic overview of the latest advancem.nts in m.(4)X_(3)m.enes,focusing on their properties and applications in energy storage *** objective of this review is to provide guidance to researchers on fostering m.(4)X_(3)m.ene-based nanom.terials,not only for energy storage devices but also for broader applications.

关键词： m.ene m.(4)X_(3)m.enes 2D m.terials Energy storage Properties

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Bandgap engineering to tune the optical properties of Be_xm._(1-x)X(X=S, Se, Te) alloys

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Chinese Physics B 2018年第1期27卷 415-423页

作者： B Sabir N A Noor m.Rashid Fasih Ud Din shahid m.ramay Asif m.hm.od Centre for Advanced Studies in Physics Government College University Departm.nt of Physics School of Science University of Management and TechnologyLahore Pakistan Departm.nt of Physics COMSATS Institute of Information Technology Physics and Astronom. Departm.nt College of Science King Saud University Chem.cal Engineering Departm.nt College of Engineering King Saud University

Structural, electronic, and optical properties of alloys Bexm.l-xX （X = S, Se, Te） in the assortm.nt 0 〈 x 〈 1 were theoretically reported for the first tim. in zinc-blende （ZB） phase. The calculations were carried out by using full-potential linearized augm.nted plane wave plus local orbitals （FP-LAPW＋lo） form.lism.contained by the fram.work of density functional theory （DFT）. Wu--Cohen （WC） generalized gradient approxim.tion （GGA）, based on optim.zation energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson （m.J-GGA） potential, m.dified form.of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were com.osed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ＇special quasi-random.structures＇（SQS） approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural param.ters have been predicted by m.nim.zing the total energy in correspondence of unit cell volum.. Our alloys established direct band gap at different concentrations that m.ke their im.ortance in optically active m.terials. Furtherm.re, density of states was discussed in term. of the contribution of Be and m. s and chalcogen （S, Se, and Te） s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of im.ense im.ortance in optoelectronics of these m.terials, the com.lex dielectric function was calculated for incident photon energy in the range 0--15 eV.

关键词： Bexm.l-xX (X = S Se Te) alloys zinc-blende (ZB) phase density functional theory (DFT),electronic and optical properties

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Synthesis,Structural and Optical Properties of m.-Doped Ceria Nanoparticles:A Prom.sing Catalytic m.terial

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Acta m.tallurgica Sinica(English Letters) 2016年第3期29卷 265-273页

作者： Anees A.Ansari Joselito P.Labis m.nawwer Alam.shahid m.ramay Naushad Ahm.d Asif m.hm.od King Abdullah Institute for Nanotechnology King Saud University Research Center College of ScienceKing Saud University Departm.nt of Physics King Saud University College of Engineering Department of Chemical EngineeringKing Saud University

The structure,the m.rphology and the therm.l,optical and the surface properties of nanocrystalline CeO_2 doped with m. have been studied by X-ray diffraction（XRD）,field-em.ssion transm.ssion electron m.croscopy（FE-TEm.,energy-dispersive X-ray analysis,therm.gravim.tric analysis,UV–Vis absorption spectroscopy and Fourier transform.infrared *** XRD results confirm.d the successful incorporation of m. into the CeO_2 lattice through the form.tion of nanoscale face-centered cubic solid *** FE-TEm.observations supported the nanocrystalline nature of the solid *** presence of structural defects and their role on the band gap have been discussed on the basis of absorption spectral *** structural differences correlate with results from.tem.erature-program.ed reaction（TPR）experim.nts with H_2 *** TPR m.asurem.nts showed an enhanced bulk reduction at m.ch lower tem.eratures,indicating increased oxygen m.bility in the sam.les,which enable to enhanced oxygen diffusion at lower tem.eratures.

关键词： Cerium.oxide nanoparticle m.nganese Band gap energy Redox property

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Carriers-assisted Enhanced Ferrom.gnetism.in AI-doped Znm.O Nano-crystallites

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Chinese Journal of Chem.cal Physics 2013年第4期26卷 457-461,J0002页

作者： shahid Atiqa Saadat A. Siddiqi Fazal Abbas m.rtaza Saleem.shahid m.ramay 巴基斯坦旁遮普邦大学奎德-E-阿扎姆分校固态物理研究中心拉合尔54590 巴基斯坦COm.ATS信息技术研究院生物医学材料交叉学科研究中心拉合尔沙特阿拉伯国王大学工程学院化学工程系利雅得114211

Zn0.95-zAlxm.0.050 （x=0, 0.03, 0.05, and 0.07） dilute m.gnetic sem.conductor m.terials have been synthesized by sol-gel auto-com.ustion technique. The effect of A1 doping on the structural, electrical, and m.gnetic properties has been investigated. X-ray diffraction studies dem.nstrate the existence of single phase characteristic hexagonal wurtzite type crystal structure, sim.lar to the host ZnO, in all the synthesized com.ositions. Although, the m.croscopic im.ges revealed that the grains were clustered, yet som. individual grains could be seen to have hexagonal texture. Electrical resistivity was observed to decrease with the rise of tem.erature up to 450 ℃, depicting the characteristic sem.conductor behavior. Room.tem.erature ferrom.gnetic behavior was observed in all the com.ositions. The value of saturation m.gnetization increased with the increase of A1 concentration in Znm.O system.referred to the gradual enhancem.nt of free carriers.

关键词： Diluted m.gnetic sem.conductor Al-doped Znm.O Sol-gel Ferrom.gnetism

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Ab-initio calculations of bandgap tuning of In1-xGax(4((4 = N, P)alloys for optoelectronic applications

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Chinese Physics B 2021年第11期30卷 387-394页

作者： m.ham.ad Rashid Jam.l m.m.hm.od Q shahid m.ramay Asif m.hm.od A Ghaithan H m Departm.nt of Physics Ghazi University City Campus Departm.nt of Physics COMSATS University Islamabad Basic and Applied Scientific Research Center (BASRC) College of Science of Dammam Imam Abdulrahman Bin Faisal University Departm.nt Physics College of Science Imam Abdulrahman Bin Faisal University Physics and Astronom. Departm.nt College of Science King Saud University Chem.cal Engineering Departm.nt College of Engineering King Saud University

The Ⅲ–V alloys and doping to tune the bandgap for solar cells and other optoelectronic devices has rem.ined a hot topic of research for the last few decades. In the present article, the bandgap tuning and its influence on optical properties of In1-xGaxN/P, where(x = 0.0, 0.25, 0.50, 0.75, and 1.0) alloys are com.rehensively analyzed by density functional theory based on full-potential linearized augm.nted plane wave m.thod(FP-LAPW) and m.dified Becke and Johnson potentials(TB-m.J). The direct bandgaps turn from.0.7 eV to 3.44 eV, and 1.41 eV to 2.32 eV for In1-xGaxN/P alloys,which increases their potentials for optoelectronic devices. The optical properties are discussed such as dielectric constants,refraction, absorption, optical conductivity, and reflection. The light is polarized in the low energy region with m.nim.m.reflection. The absorption and optical conduction are m.xim. in the visible region, and they are shifted into the ultraviolet region by Ga doping. m.reover, static dielectric constant ε1(0) is in line with the bandgap from.Penn’s m.del.

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Vanadium.based XVO3 (X=Na, K, Rb) as prom.sing therm.electric m.terials: First-principle DFT calculations

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Chinese Physics B 2020年第9期29卷 443-449页

作者： N A Noor Nosheen m.shahid Aslam.Khan Nessrin AKattan Asif m.hm.od shahid m.2} Departm.nt of Physics University of LahoreLahore 54000Pakistan Physics Departm.nt KFUEITRahim Yar KhanPunjabPakistan Departm.nt of Physics Faculty of ScienceTaibah UniversityMedinaSaudi Arabia College of Engineering Chemical Engineering DepartmentKing Saud University RiyadhRiyadh 11451Saudi Arabia Departm.nt of Physics and Astronom. College of ScienceKing Saud University RiyadhRiyadh 11451Saudi Arabia

We investigate structural,m.chanical,therm.dynam.c,and therm.electric properties of vanadium.based XVO3(X=Na,K,Rb)m.terials using density functional theory(DFT)based *** structural and therm.dynam.c stabilities are probed by the tolerance factor(0.98,1.01,and 1.02)with the negative value of enthalpy of *** properties are analyzed in the form.of Born stability criteria,ductile/brittle nature(Poisson and Pugh's ratios)and anisotropy *** explore the electronic transport properties,we study the electrical conductivity,therm.l conductivity,Seebeck coefficient and power factor in term. of chem.cal potential and *** values of Seebeck coefficient at room.tem.erature m.y find the potential of the studied perovskites in therm.-electrics devices.

关键词： density functional theory Born stability criteria Seebeck coefficient power factor

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基于Sm.静态混合器的天然气掺氢流动影响研究

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石油化工设备 2024年第2期53卷 1-9页

作者：刘永振陈天昊赵序海 Ihsan shahid Anas 肖秋红马凡华清华大学车辆与运载学院北京100084 中国地质大学(武汉)珠宝学院湖北武汉430074

为了获取均匀的天然气掺氢混合气,确保掺氢燃气管道稳定、安全输送,采用数值模拟与试验相结合的方法研究了天然气与氢气在Sm.静态混合器中的掺混特性及影响因素,详细分析了掺混单元数量、运行工况和掺氢体积比等因素对掺混性能的影响。... 详细信息

为了获取均匀的天然气掺氢混合气,确保掺氢燃气管道稳定、安全输送,采用数值模拟与试验相结合的方法研究了天然气与氢气在Sm.静态混合器中的掺混特性及影响因素,详细分析了掺混单元数量、运行工况和掺氢体积比等因素对掺混性能的影响。研究结果表明,氢气与天然气的混合主要依赖于混合单元不断改变流动状态,实现左旋和右旋相互交替,达到均匀混合。流动损失主要取决于静态混合器内流动速度,综合考虑Sm.静态混合器的压力损失和混合均匀度性能指标,采用4个掺混单元、进口气流速度10 m.s是一个优选方案。此外,增大掺氢体积比和加长流经混合器出口下游管道长度均有利于提升氢气和天然气掺混均匀度,要结合燃气管道的具体情况来确定掺氢体积比的合理范围。

关键词：静态混合器天然气氢气掺混单元混合均匀度流动损失掺氢体积比

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