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Иш: 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

    Мақола1996153 иқтибос
    ABI

  2. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Мақола197660 иқтибос
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Мақола196544 иқтибос
    ABI

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

    Fabien Tran, Peter Blaha

    Мақола200933 иқтибос
    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

    Мақола202418 иқтибос
    ABI

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

    Claudia Draxl, Jorge O. Sofo

    Мақола200616 иқтибос
    ABI

  7. Wave-Number-Dependent Dielectric Function of Semiconductors

    David R. Penn

    Мақола196215 иқтибос
    ABI

  8. IRelast package

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

    Мақола201714 иқтибос
    ABI

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

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

    Мақола201814 иқтибос
    ABI

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

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

    Мақола201914 иқтибос
    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

    Мақола202412 иқтибос
    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

    МақолаPerovskite Materials and ApplicationsChemical Physics202411 иқтибос
    ABI

  13. Theoretical predictions of structure and related properties of intermetallics

    D. G. Pettifor

    Мақола199210 иқтибос
    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

    Мақола202410 иқтибос
    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

    Мақола202410 иқтибос
    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

    Мақола20249 иқтибос
    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

    Мақола20169 иқтибос
    ABI

  18. Сарлавҳасиз

    Бошқа9 иқтибос
    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

    Мақола20249 иқтибос
    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

    МақолаPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20257 иқтибос
    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

    Мақола20197 иқтибос
    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

    Мақола20237 иқтибос
    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

    Мақола20247 иқтибос
    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

    МақолаChalcogenide Semiconductor Thin FilmsJournal of Inorganic and Organometallic Polymers and Materials20256 иқтибос
    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

    Мақола20206 иқтибос
    ABI