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Ish: Ab-initio insights into narrow bandgap Li₂MIrCl₆ (M = Cu, Ag) double perovskite halides for next-generation optoelectronic and energy devices

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996183 iqtibos
    ABI

  2. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Maqola197671 iqtibos
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Maqola196552 iqtibos
    ABI

  4. Sarlavhasiz

    Boshqa48 iqtibos
    ABI

  5. BoltzTraP. A code for calculating band-structure dependent quantities

    Georg K. H. Madsen, David J. Singh

    Maqola200642 iqtibos
    ABI

  6. The Compressibility of Media under Extreme Pressures

    F. D. Murnaghan

    Maqola194439 iqtibos
    ABI

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

    Claudia Draxl, Jorge O. Sofo

    Maqola200618 iqtibos
    ABI

  8. Wave-Number-Dependent Dielectric Function of Semiconductors

    David R. Penn

    Maqola196218 iqtibos
    ABI

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

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

    Maqola201918 iqtibos
    ABI

  10. Finite Elastic Strain of Cubic Crystals

    Francis Birch

    Maqola194715 iqtibos
    ABI

  11. 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 Physics202413 iqtibos
    ABI

  12. 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

  13. 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

    Maqola202412 iqtibos
    ABI

  14. Screening the structural, optoelectronic and thermoelectric features of novel inverse perovskites X3MgNa (X= Cl, Br and I): A theoretical investigation

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +4

    Maqola202411 iqtibos
    ABI

  15. 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

    Maqola202411 iqtibos
    ABI

  16. 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

  17. Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study

    Nazia Erum, Ramesh Sharma, Hamid Ullah +3

    Maqola20237 iqtibos
    ABI

  18. Explored the potential of Rb2SeX6 (X=Cl, Br) double perovskites for energy harvesting devices: A DFT study

    Mumtaz Manzoor, Aparna Dixit, Muhammad Waqas Iqbal +6

    Maqola20247 iqtibos
    ABI

  19. 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

    Maqola20247 iqtibos
    ABI

  20. Full-potential, linearized augmented plane wave programs for crystalline systems

    Peter Blaha, Karlheinz Schwarz, P. Sorantin +1

    Maqola19907 iqtibos
    ABI

  21. Probing the physical properties of M<sub>2</sub>LiCeF<sub>6</sub> (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework

    Nasir Rahman, Abdur Rauf, Mudasser Husain +9

    Maqola20236 iqtibos
    ABI

  22. 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

  23. Nonmetallic crystals with high thermal conductivity

    Glen A. Slack

    Maqola19736 iqtibos
    ABI

  24. Tuning optoelectronic and thermoelectric attributes of Na2GeX6 (X = Br, Cl) halide double perovskites for high-efficiency solar cells applications

    Anjali Kumari, Aparna Dixit, Jisha Annie Abraham +6

    Maqola20246 iqtibos
    ABI

  25. The Role of Goldschmidt’s Tolerance Factor in the Formation of A<sub>2</sub>BX<sub>6</sub> Double Halide Perovskites and its Optimal Range

    Alexander E. Fedorovskiy, Nikita Drigo, Mohammad Khaja Nazeeruddin

    Maqola20195 iqtibos
    ABI