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Ish: Halogen-engineered bandgap modulation in lead-free Li2TlGaZ6 (Z = Cl, I) double perovskites for advanced optoelectronics: A first-principles study

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996196 iqtibos
    ABI

  2. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

    Fabien Tran, Peter Blaha

    Maqola200935 iqtibos
    ABI

  3. IRelast package

    M. Jamal, M. Bilal, Iftikhar Ahmad +1

    Maqola201717 iqtibos
    ABI

  4. Theoretical Engineering of Structural, Electronic, and Optical Characteristics of Double Perovskite Sr2XWO6 (X = Co, Zn) for Optical Devices

    Abrar Nazir, Ejaz Ahmad Khera, Zeeshan Anjum +3

    Maqola202413 iqtibos
    ABI

  5. Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

    Abderrazak Boutramine, Samah Al‐Qaisi, Saidi Samah +6

    Maqola20249 iqtibos
    ABI

  6. A DFT investigation of mechanical, optical and thermoelectric properties of double perovskites K2AgAsX6 (X = Cl, Br) halides

    Maiza Zanib, Muhammad Waqas Iqbal, Mumtaz Manzoor +8

    Maqola20239 iqtibos
    ABI

  7. Improving the efficiency of FP-LAPW calculations

    Max Petersen, Frank R. Wagner, Lars Hufnagel +3

    MaqolaOchiq kirish20008 iqtibos
    ABI

  8. First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

    Nasir Rahman, Mudasser Husain, Younas Ahmad +13

    Maqola20246 iqtibos
    ABI

  9. Exploring the structural, electronic, optical, and thermoelectric properties of potassium-based double perovskites K2AgXI6 (X = Sb, Bi) compounds: A DFT study

    Mumtaz Manzoor, Muhammad Waqas Iqbal, N.A. Noor +3

    Maqola20226 iqtibos
    ABI

  10. Exploring the physical properties of novel double perovskites A2InAsO6 (A=Sr, Ba) for renewable energy applications: Ab-initio calculations

    Anjali Kumari, Jisha Annie Abraham, Mumtaz Manzoor +4

    Maqola20246 iqtibos
    ABI

  11. Screening the Structural, Tuning Band Gaps, Optical and Thermal Properties of Inorganic A2AgRhF6 (A = Na, Rb) Double Perovskites Halide Using DFT Calculations

    Muhammad Mahadi Abdul Jamil, Aparna Dixit, Junaid Munir +5

    Maqola20246 iqtibos
    ABI

  12. Merits and limits of the modified Becke-Johnson exchange potential

    Dávid Koller, Fabien Tran, Peter Blaha

    Maqola20116 iqtibos
    ABI

  13. First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

    Muhammad Saeed, Izaz Ul Haq, Awais Siddique Saleemi +4

    Maqola20215 iqtibos
    ABI

  14. Comprehensive exploration of halide double perovskites Cs2BʹGeCl6 (Bʹ: Zn, Cd) for affordable energy technologies: a high-throughput investigation

    M. Caid, D. Rached, Y. Rached +1

    Maqola20245 iqtibos
    ABI

  15. Effect of Anion on Optoelectronic and Thermoelectric Properties Cubic Double Perovskites A2(Sr, Ba)WMgO6 for Low-Cost Energy Technologies: A Computational Simulation Study

    Muhammad Aslam, Zubair Waseem, Muhammad Mahadi Abdul Jamil +5

    Maqola20245 iqtibos
    ABI

  16. Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT

    Mohamed Karouchi, Abdelkebir Ejjabli, Omar Bajjou +5

    Maqola20245 iqtibos
    ABI

  17. DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications

    Nasir Rahman, Khamael M. Abualnaja, Soufyane Belhachi +8

    Maqola20245 iqtibos
    ABI

  18. Sarlavhasiz

    Boshqa5 iqtibos
    ABI

  19. Theoretical investigations of double perovskites Rb2YCuX6 (X =Cl, F) for green energy applications: DFT study

    Nasir Rahman, Mudasser Husain, Ahmed Azzouz‐Rached +11

    Maqola20244 iqtibos
    ABI

  20. First-principles calculations to investigate structural, elastic, optical, and thermoelectric properties of narrow band gap semiconducting cubic ternary fluoroperovskites barium based BaMF3 (M = Ag and Cu) compounds

    Nasir Rahman, Mudasser Husain, Sattam Al Otaibi +6

    MaqolaOchiq kirish20224 iqtibos
    ABI

  21. First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites

    Shaukat Ali Khattak, Saikh Mohammad Wabaidur, Md Ataul Islam +9

    MaqolaOchiq kirish20224 iqtibos
    ABI

  22. Investigation of structural, magneto-electronic, elastic, mechanical and thermoelectric properties of novel lead-free halide double perovskite Cs2AgFeCl6: First-principles calcuations

    Khatir Radja, Blaha Lamia Farah, Ibrahim Ameri +6

    Maqola20224 iqtibos
    ABI

  23. DFT insights of mechanical, optoelectronic and thermoelectric properties for Cs2ScTlX6 (X = Cl, Br, I) double perovskites

    Nazia Erum, Javed Ahmad, Muhammad Azhar Iqbal +1

    Maqola20234 iqtibos
    ABI

  24. DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X=In, La, Sc, Y) double perovskite compounds

    Shakeel Shakeel, Peng Song, Syed Hatim Shah +5

    Maqola20244 iqtibos
    ABI

  25. A2B′B″O6 perovskites: A review

    Sami Vasala, Maarit Karppinen

    Sharh maqola20144 iqtibos
    ABI