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14 works

Work: IRelast package

  1. First-principles calculations to investigate structural, electrical, elastic and optical characteristics of BWF3 (W = S and Si) fluoroperovskites

    Nada Alfryyan, Hukam Khan, Mohammad Sohail +8

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  2. DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications

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    ArticleAdvanced Thermoelectric Materials and DevicesJournal of Inorganic and Organometallic Polymers and Materials20252 citations
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  3. Structural, Electronic, Optical and Elastic Characteristics of Cubic Perovskites TlXBr3 (X = Cu, Ag): A First Principles Calculations

    Ghaferah H. Al‐Hazmi, Amina, Albandary Almahri +9

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  4. Structural, electronic, mechanical, optical and thermoelectric properties of double perovskites A2CuAlCl6 (A=Cs, Rb, K) with direct bandgap using DFT study

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    ArticlePerovskite Materials and ApplicationsMaterials Chemistry and Physics20251 citations
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  5. A Comprehensive DFT Analysis of Novel Vacancy-Ordered Double Perovskites Na2SnX6 (X = Br, I) for the Opto-electronic and Thermoelectric Properties Applications

    Anjali Kumari, Ali B.M. Ali, Jisha Annie Abraham +5

    ArticlePerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20251 citations
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  6. DFT‐Based Insight Into Rare‐Earth Aluminum Oxides R <sub>3</sub> Al <sub>5</sub> O <sub>12</sub> (R = Ce and Sm) as Promising Thermal Barrier Coating

    Shabir Ali, Ali B. M. Ali, Xinhua Wang +3

    ArticleAdvanced ceramic materials synthesisMaterials and Corrosion20251 citations
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  7. Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach

    Abrar Nazir, Refka Ghodhbani, Ejaz Ahmad Khera +5

    ArticlePerovskite Materials and ApplicationsJournal of Electroceramics20251 citations
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  8. Computational study of the physical characteristics of Si-based oxide perovskites for energy generation using DFT

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    ArticlePerovskite Materials and ApplicationsMaterials Advances20230 citations
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  9. Theoretical study on the physical properties of synthesized SrMO <sub>3</sub> (M = Hf and Pt) oxide perovskites using DFT

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    ArticleHeusler alloys: electronic and magnetic propertiesRSC Advances20230 citations
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  10. Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion

    Sarika Bajpai, Ali B.M. Ali, Preeti Kumari +6

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  11. Tailoring the Optoelectronic and Thermoelectric Properties of Lead‐Free Double Perovskites K <sub>2</sub> NaBiZ <sub>6</sub> (Z = Br, I) for Renewable Energy Applications: A First‐Principles Density Functional Theory Investigation

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    ArticlePerovskite Materials and ApplicationsEnergy Technology20250 citations
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  12. Exploring the physical features through computational understanding of ternary oxide perovskite BJO3(J=CrandMn) crystals using the TB-mBJ method

    Fekhra Hedhili, Hukam Khan, Sattam Al Otaibi +7

    ArticleX-ray Diffraction in CrystallographyInternational Journal of Modern Physics B20250 citations
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  13. First-principles identification of PtTiGe and PtTiPb as high-efficiency thermoelectric half-Heuslers

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    ArticleHeusler alloys: electronic and magnetic propertiesScientific Reports20260 citations
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  14. Effect of Br Substitution on KBeCl <sub>3</sub> : Optoelectronic and Mechanical Properties via First‐Principle Calculations

    Archana, Vipul Srivastav, Madaminov Sanjarbek Maxmudjon Ugli

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