Search Results - "Erum, Nazia"

DFT insights of mechanical, optoelectronic and thermoelectric properties for Cs2ScTlX6 (X = Cl, Br, I) double perovskites by Erum, Nazia, Ahmad, Javed, Iqbal, Muhammad Azhar, Ramzan, Muhammad

“…In order to investigate, structural, elastic, opto-electronic and thermoelectric properties of Cs 2 ScTlX 6 (X = Cl, Br, I), full potential linearized…”
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Structural, vibrational and magneto-electronic investigation of ruthenium based half heusler alloys: quantum-computational analysis by Erum, Nazia, Ahmad, Zubair, Okla, Mohammad K.

“…In this manuscript, the first theoretical study of half Heusler compounds RuCrZ (Z = Si, Ge) has been carried out in the context of Density Functional Theory…”
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FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound by AlShaikh Mohammad, Noorhan F., Abu-Jafar, Mohammed S., Asad, Jihad H., Farout, Mahmoud, Bouhemadou, A., Mousa, Ahmad A., Khenata, R., Erum, Nazia, Chik, Abdullah

“…The present article has utilized the WIEN2k computational code to examine the structural, elastic, electronic, magnetic, thermoelectric, and dynamic aspects of…”
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Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO3 by Kabi, Omer, Abu-Jafar, Mohammed S., Farout, Mahmoud, Mousa, Ahmad A., Bouhemadou, Abdelmadjid, Erum, Nazia, Azar, Said M., Bassalat, Ahmed, Abualrob, Hadil, Thabaineh, Ahmad Y., Khenata, Rabah

“…We presented the results of various aspects related to structural, elastic, electronic, dynamic, and magnetic parameters of cubic perovskite CeCrO3 by means of…”
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An ab‐initio study of structural, opto‐electronic and thermoelectric aspects of zinc sulfide and zinc telluride by Erum, Nazia, Ahmad, Zubair, Okla, Mohammad K.

“…In this study, structural, electronic, optical and thermoelectric aspects of Zinc Sulfide (ZnS) and Zinc Telluride (ZnTe) have been explored in detail. These…”
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Effect of hydrostatic pressure on structural and opto-electronic properties for barium based oxide perovskite by Erum, Nazia, Iqbal, Muhammad Azhar, Ashraf, Fareed

“…Abstract In this study, the effects of hydrostatic pressure ranges from 0 Gpa to 20 Gpa on detailed pressure induced computations of Barium Zirconate BaZrO 3 ,…”
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Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3 by Erum, Nazia, Iqbal, Muhammad Azhar

“…The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by…”
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A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO3) using mBJ potential by Erum, Nazia, Iqbal, Muhammad Azhar, Bashir, Imran

“…Abstract First principles calculations, using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory…”
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Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study by Erum, Nazia, Sharma, Ramesh, Ullah, Hamid, Ahmad, Zubair, Alofi, Ayman S., Sfina, N.

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Band gap engineering of novel double perovskites Na2LiYX6 (X=Cl, Br) through halide ion replacement for solar cell and energy harvesting applications by Erum, Nazia, Ahmad, Javed, Manzoor, Mumtaz, Sharma, Ramesh, Rashid Khan, Mohammad

“…•The physical properties of novel double perovskite Halides Na2LiYX6 (X=Cl and Br) are studied.•The Brittle and anisotropic nature has been confirmed by…”
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Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study by Erum, Nazia, Azhar Iqbal, Muhammad

“…Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe,…”
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Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF^sub 3 by Erum, Nazia, Iqbal, Muhammad Azhar

“…The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by…”
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Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF 3 by Erum, Nazia, Iqbal, Muhammad Azhar

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First‐principles studies on physical properties for new half‐metallic perovskites AFeO 3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications by Erum, Nazia, Sharma, Ramesh, Ahmad, Javed, Ahmad, Zubair, Alshomrany, Ali S., Sfina, N.

“…Abstract In this manuscript, structural, electronic, magnetic, and thermoelectric aspects of AFeO 3 (A = Ca, Sr, Ba) have been calculated by means of the…”
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Physical properties of fluorine based perovskites for vacuum-ultraviolet-transparent lens materials by Erum, Nazia, Iqbal, Muhammad Azhar

“…•TB-mBJ potential opto-electronic trends of SrMF3 (M= Li, Na, K, Rb) are reported.•The gap is direct (Γ-Γ), consistent with the size of the gaps in similar…”
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The effect of pressure variation on the elasticity and thermodynamic properties of CaLiF3 for low birefringent lens materials by Erum, Nazia, Iqbal, Muhammad Azhar

“…•The idea is to improve the mechanical stability of CaLiF3 under compression.•The pressure-induced thermodynamic effects on the expansion coefficient, heat…”
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First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications by Erum, Nazia, Sharma, Ramesh, Ahmad, Javed, Ahmad, Zubair, Alshomrany, Ali S., Sfina, N.

“…In this manuscript, structural, electronic, magnetic, and thermoelectric aspects of AFeO3 (A = Ca, Sr, Ba) have been calculated by means of the Full‐Potential…”
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Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La2O3) by Erum, Nazia, Iqbal, Muhammad Azhar, Sagar, Sadia, un Nabi, Fareed

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First principles study of magneto-electronic and thermoelectric properties of quaternary CoZrMnSb for spintronics and waste heat recovery energy applications by Azam, Abida, Erum, Nazia, Sharma, Ramesh, Srivastava, Vipul, Al-Qaisi, Samah, Ghfar, Ayman A., Ullah, Hamid, Ahmed, Zubair

“…In this study CoZrMnSb, a quaternary Heusler alloy has been explored utilizing the density functional theory based simulation package WIEN2k. The structural…”
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First-Principles investigations into electronic, magnetic, elastic, and optical phenomena in SmCrO3: Towards spintronic and magnetic storage applications by AL-Jallad, Rowaa S., Samih, A., Abu-Jafar, Mohammed S., Farout, Mahmoud, El Fdil, R., Fadil, Z., Salmani, E., Raorane, Chaitany Jayprakash, Mousa, Ahmad A., Erum, Nazia

“…•Structural, electronic, magnetic, elastic and optical aspects of SmCrO3 have been calculated.•The study confirms the half-metallic nature of cubic phase of…”
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