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Ish: DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996153 iqtibos
    ABI

  2. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Maqola199664 iqtibos
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Maqola196544 iqtibos
    ABI

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

    Georg K. H. Madsen, David J. Singh

    Maqola200637 iqtibos
    ABI

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

    Fabien Tran, Peter Blaha

    Maqola200933 iqtibos
    ABI

  6. 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

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

    Claudia Draxl, Jorge O. Sofo

    Maqola200616 iqtibos
    ABI

  8. IRelast package

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

    Maqola201714 iqtibos
    ABI

  9. 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

  10. 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

  11. 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

  12. The Thermal Conductivity of Nonmetallic Crystals

    Glen A. Slack

    Bob19798 iqtibos
    ABI

  13. 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

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

    Nazia Erum, Ramesh Sharma, Hamid Ullah +3

    Maqola20236 iqtibos
    ABI

  15. 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

  16. Tuning of the electronic bandgap of lead-free double perovskites K2AgBiX6 (X = Cl, Br) for solar cells applications and their thermoelectric characteristics

    Muhammad Waqas Iqbal, Mumtaz Manzoor, N.A. Noor +6

    Maqola20225 iqtibos
    ABI

  17. Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

    Alberto Otero‐de‐la‐Roza, David Abbasi-Pérez, Vı́ctor Luaña

    Maqola20115 iqtibos
    ABI

  18. 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

    Maqola20225 iqtibos
    ABI

  19. DFT insights on the opto-electronic and thermoelectric properties of double perovskites K2AgSbX6 (X = Cl, Br) via halides substitutions for solar cell applications

    Muhammad Waqas Iqbal, Mumtaz Manzoor, Soumaya Gouadria +6

    Maqola20235 iqtibos
    ABI

  20. 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

    Maqola20245 iqtibos
    ABI

  21. Probing direct bandgap of double perovskites Rb2LiTlX6 (X = Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations

    Mumtaz Manzoor, Muhammad Waqas Iqbal, Muhammad Imran +4

    Maqola20224 iqtibos
    ABI

  22. A comprehensive DFT analysis on structural, electronic, optical, thermoelectric, SLME properties of new Double Perovskite Oxide Pb2ScBiO6

    Jisha Annie Abraham, Debidatta Behera, K. Bueala Kumari +3

    Maqola20224 iqtibos
    ABI

  23. Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties

    Bharti Gurunani, Sukriti Ghosh, Dinesh C. Gupta

    Maqola20244 iqtibos
    ABI

  24. 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

    Maqola20244 iqtibos
    ABI

  25. Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

    Khursheed Ahmad Parrey, Shakeel Ahmad Khandy, Ishtihadah Islam +7

    Maqola20183 iqtibos
    ABI