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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

    Maqola1996183 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

    Maqola20008 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. 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

  13. 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

  14. 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

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

    Dávid Koller, Fabien Tran, Peter Blaha

    Maqola20115 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

    Maqola20224 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

    Maqola20224 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