Search Results - "Iqbal khan, M Junaid"
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Achieving controllable multifunctionality through layer sliding
Published in Journal of molecular graphics & modelling (01-01-2024)“…Dynamical variation of physical properties in a controllable fashion provides exciting possibilities to obtain multifunctional materials. In this work,…”
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Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications
Published in Journal of molecular modeling (01-05-2024)“…Context Depletion of natural resources, responsible for energy production, is a serious concern for researchers to develop alternate energy resources or…”
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Investigating structural, electronic, magnetic, and optical properties of Zr doped and Ti-Zr co-doped GaN for optoelectronic applications
Published in Physica scripta (01-01-2023)“…Abstract Search of new novel materials for bringing advancement in the field of energy storage and optical materials is tremendously growing in order to meet…”
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Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS2 for optoelectronic applications
Published in Journal of molecular modeling (01-10-2022)“…We employ first-principle calculations to investigate structural, electronic, magnetic, and optical properties of cobalt and Co-X (X = Fe, Mn) co-doped MoS 2 …”
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Computational modeling and simulation of stenosis of the cerebral aqueduct due to brain tumor
Published in Engineering applications of computational fluid mechanics (31-12-2022)“…Stenosis of the cerebral aqueduct (CA) is featured in many studies relating to elevated intracranial cerebral pressures. It also presents a challenging…”
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Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)
Published in Materials research express (01-05-2020)“…We study electronic and optical properties of zincblende GaN doped with various Cr concentrations (3.12%, 6.25%, 9.37%). We conduct the calculations by…”
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CO adsorption on two-dimensional 2H-ZrO2 and its effect on the interfacial electronic properties: implications for sensing
Published in Physica scripta (01-11-2023)Get full text
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Ab-initio and experimental investigations on Pt:MoS2 for electronic and optical applications
Published in Chemical physics letters (01-10-2021)“…[Display omitted] •Ab-initio calculations of MoS2 and Pt@MoS2 using Wien2k code.•Fabrication of MoS2 and Pt@MoS2 thin films using magnetron sputtering…”
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Investigation of optical properties of CdS for various Na concentrations for nonlinear optical applications (A DFT study)
Published in Optik (Stuttgart) (01-09-2019)“…Current study is first ever computational study to predict optical and electronic properties of Na doped CdS system. A good comparison among optical properties…”
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Ab-initio and experimental investigations on Au incorporated MoS2 for electronic and optical response
Published in Journal of alloys and compounds (05-10-2021)“…•Ab-initio calculations of MoS2 and Au:MoS2 using Wien2k code.•Fabrication of MoS2 and Au:MoS2 thin films using magnetron sputtering technique.•p-d…”
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Investigating structural, electronic and optical properties of CdS:Cr (A GGA and GGA+U study)
Published in Solid state sciences (01-10-2020)“…In this research study, we investigate the structural, electronic and optical properties of the Cr doped rocksalt CdS using a full-potential linearized…”
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An insight into the electronic, optical and magnetic properties of CeO2-X (X=Al, Ga) materials for optoelectronic applications
Published in Solid state sciences (01-09-2023)Get full text
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Electro-optic and thermoelectric reponse of SiP and SiAs for solar and thermal applications
Published in Physica scripta (01-04-2024)“…Abstract Based on first-principles calculations, we investigated the electro-optic and thermoelectric properties of SiX (X = P, As). We find that the SiP…”
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Exploring structural, electronic, optical, and magnetic properties of Os doped and Os-Mn/Ru co-doped GaN
Published in Optik (Stuttgart) (01-05-2022)“…In current research, we study the effect of Os and Os-Mn/Ru co-doping onto the GaN. We study the electronic structure, optical, and magnetic properties of…”
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First principle study of optical properties of Cu doped zincblende GaN for novel optoelectronic applications
Published in Optik (Stuttgart) (01-04-2020)“…Current computational study is focused on calculation of optical properties of Cu doped zincblende GaN system where PBE-GGA approximation is employed in Wien2K…”
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Exploring structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN
Published in Physica scripta (01-04-2022)“…Abstract We present a computational research on investigating the structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and…”
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Optoelectronic and thermoelectric response of lead free halide double perovskites Rb2AgPX6 (X = Cl, Br, I) for energy storage applications
Published in Optical and quantum electronics (19-05-2024)“…In this study, we have thoroughly examined the electro-optics and thermal properties of Rb 2 AgPX 6 (X = Cl, Br, I), using ab-initio simulations. We find the…”
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First principle investigations of the structural, electronic, magnetic, and optical properties of GaN co-doped with carbon and gold (C–Au@GaN)
Published in Computational Condensed Matter (01-09-2021)“…In the current research, we studied the effect of Au mono- and (C, Au) co-doping effect on the electronic, structural, magnetic and optical properties of the…”
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