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57 ta ish

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

  1. IRelast package

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

    Maqola201714 iqtibos
    ABI

  2. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients

    Georg K. H. Madsen, Jesús Carrete, Matthieu J. Verstraete

    Maqola201814 iqtibos
    ABI

  3. Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF<sub>3</sub> (M = Rb and Cs) via Density Functional Theory Computation

    Abdullah Abdullah, Umar Ayaz Khan, Sajid Khan +8

    Maqola202213 iqtibos
    ABI

  4. Insight into structural, electronic, optical and elastic properties of double perovskites Rb2XCrCl6 (X= K, Na) via DFT study

    Abdullah Abdullah, Naimat Ullah Khan, Umar Ayaz Khan +8

    Maqola20238 iqtibos
    ABI

  5. On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

    Will Travis, Emily Glover, Hugo Bronstein +2

    Maqola20167 iqtibos
    ABI

  6. Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

    Muskan Nabi, Dinesh C. Gupta

    Maqola20216 iqtibos
    ABI

  7. A comprehensive DFT analysis of the physical, optoelectronic and thermoelectric attributes of Ba2lnNbO6 double perovskites for eco-friendly technologies

    Aparna Dixit, Jisha Annie Abraham, Mumtaz Manzoor +3

    Maqola20246 iqtibos
    ABI

  8. Improving the modified Becke-Johnson exchange potential

    Dávid Koller, Fabien Tran, Peter Blaha

    Maqola20125 iqtibos
    ABI

  9. 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

    Maqola20214 iqtibos
    ABI

  10. Wireless Multiferroic Memristor with Coupled Giant Impedance and Artificial Synapse Application

    Yao Wang, Rui Xiao, Ning Xiao +4

    Maqola20224 iqtibos
    ABI

  11. WIEN2k: An APW+lo program for calculating the properties of solids

    Peter Blaha, Karlheinz Schwarz, Fabien Tran +3

    Maqola20204 iqtibos
    ABI

  12. First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

    Mirza H. K. Rubel, Md.A. Hossain, M. Khalid Hossain +7

    Maqola20224 iqtibos
    ABI

  13. Chalcogens’ impurities and a single F-center in perovskite SrHfO3 compound: Ab initio calculations

    S. Dahbi, N. Tahiri, O. El Bounagui +1

    Maqola20214 iqtibos
    ABI

  14. Exploring structural, thermodynamic, elastic, electro-optic, and thermoelectric characteristics of double perovskites Rb2XInBr6 (X = Na, K) for photovoltaic applications: A DFT approach

    Ahmad Ayyaz, G. Murtaza, Maleeha Shafiq +3

    Maqola20234 iqtibos
    ABI

  15. Bismuth-based halide double perovskite Cs2KBiCl6: Disorder and luminescence

    Mingwei Chen, Yanming Sun, Alberto J. Fernández‐Carrión +6

    Maqola20233 iqtibos
    ABI

  16. How the strain effects decreases the band gap energy in the CsPbX<sub>3</sub> perovskite compounds?

    Houssain Zitouni, N. Tahiri, O. El Bounagui +1

    Maqola20203 iqtibos
    ABI

  17. Design Insights into La<sub>2</sub>NiMnO<sub>6</sub>-Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks

    M. Khalid Hossain, A. A. Arnab, Dip Prakash Samajdar +11

    Maqola20233 iqtibos
    ABI

  18. 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

    Maqola20243 iqtibos
    ABI

  19. Elastic anisotropy of crystals

    Christopher M. Kube

    Maqola20163 iqtibos
    ABI

  20. Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications

    Muhammad Zafarullah Kazim, Naveed Raza, Shatha A. Aldaghfag +5

    Maqola20243 iqtibos
    ABI

  21. Effects of oxygen group elements on thermodynamic stability, electronic structures and optical properties of the pure and pressed BaTiO3 perovskite

    S. Dahbi, N. Tahiri, O. El Bounagui +1

    Maqola20223 iqtibos
    ABI

  22. Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X = Cl and F) double perovskite compounds via density functional theory (DFT)

    Gohar Ayub, Nasir Rahman, Mudasser Husain +6

    Maqola20243 iqtibos
    ABI

  23. Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO<sub>3</sub> (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

    M. M. Rahaman, Khandaker Monower Hossain, Mirza H. K. Rubel +2

    Maqola20222 iqtibos
    ABI

  24. Investigation of heavy thallium perovskites TlGeX (X = Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study

    Soukaina Bouhmaidi, Md Borhan Uddin, Redi Kristian Pingak +4

    Maqola20232 iqtibos
    ABI

  25. An In‐Depth Investigation of the Combined Optoelectronic and Photovoltaic Properties of Lead‐Free Cs<sub>2</sub>AgBiBr<sub>6</sub> Double Perovskite Solar Cells Using DFT and SCAPS‐1D Frameworks

    Md. Shihab Uddin, M. Khalid Hossain, Md Borhan Uddin +7

    Maqola20242 iqtibos
    ABI