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Ish: Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996153 iqtibos
    ABI

  2. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Maqola197660 iqtibos
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Maqola196544 iqtibos
    ABI

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

    Fabien Tran, Peter Blaha

    Maqola200933 iqtibos
    ABI

  5. A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +3

    Maqola202418 iqtibos
    ABI

  6. Linear optical properties of solids within the full-potential linearized augmented planewave method

    Claudia Draxl, Jorge O. Sofo

    Maqola200616 iqtibos
    ABI

  7. Wave-Number-Dependent Dielectric Function of Semiconductors

    David R. Penn

    Maqola196215 iqtibos
    ABI

  8. IRelast package

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

    Maqola201714 iqtibos
    ABI

  9. 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

  10. New tolerance factor to predict the stability of perovskite oxides and halides

    Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith +4

    Maqola201914 iqtibos
    ABI

  11. First principles exploration of structural stability, optoelectronic and thermoelectric properties of BaXO3 (X = Hf, Ti, V) for solar cell applications

    Ejaz Ahmad Khera, Abrar Nazir, Mumtaz Manzoor +4

    Maqola202412 iqtibos
    ABI

  12. Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

    Abrar Nazir, Ejaz Ahmad Khera, Khaled Althubeiti +4

    MaqolaPerovskite Materials and ApplicationsChemical Physics202411 iqtibos
    ABI

  13. Theoretical predictions of structure and related properties of intermetallics

    D. G. Pettifor

    Maqola199210 iqtibos
    ABI

  14. Computational Prediction of Structural, Optoelectronic, Thermodynamic, and Thermoelectric Response of the Cubic Perovskite RbTmCl<sub>3</sub> via DFT‐mBJ + SOC Studies

    Ejaz Ahmad Khera, Abrar Nazir, Zubair Ahmed +5

    Maqola202410 iqtibos
    ABI

  15. A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

    Ammar M. Tighezza, Abrar Nazir, Ejaz Ahmad Khera +3

    Maqola202410 iqtibos
    ABI

  16. 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

    Maqola20249 iqtibos
    ABI

  17. Cs<sub>2</sub>AgBiX<sub>6</sub> (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors

    Eric T. McClure, Molly R. Ball, Wolfgang Windl +1

    Maqola20169 iqtibos
    ABI

  18. Sarlavhasiz

    Boshqa9 iqtibos
    ABI

  19. Probing the opto-electronic, thermoelectric, thermodynamic and elastic responses of lead-free double perovskite Li2ATlCl6 (A = Na and K) for potential photovoltaic and high- energy applications: A DFT study

    Qiguo Xiao, Abrar Nazir, Ejaz Ahmad Khera +5

    Maqola20249 iqtibos
    ABI

  20. Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications

    Abrar Nazir, Arti Saxena, Ejaz Ahmad Khera +5

    MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20257 iqtibos
    ABI

  21. Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba<sub>2</sub>InTaO<sub>6</sub>

    Sajad Ahmad Dar, Ramesh Sharma, Vipul Srivastava +1

    Maqola20197 iqtibos
    ABI

  22. 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

    Maqola20237 iqtibos
    ABI

  23. High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +2

    Maqola20247 iqtibos
    ABI

  24. Role of Anion Variation in Physical Properties of Novel Vacancy Ordered Ga2PtX6 (X = Br and I) for Solar Cell and Thermoelectric Applications

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +5

    MaqolaChalcogenide Semiconductor Thin FilmsJournal of Inorganic and Organometallic Polymers and Materials20256 iqtibos
    ABI

  25. Cs<sub>2</sub>NaGaBr<sub>6</sub>: a new lead-free and direct band gap halide double perovskite

    Y. Saeed, B. Amin, Haleema Khalil +5

    Maqola20206 iqtibos
    ABI