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Иш: 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

    Мақола1996153 иқтибос
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  2. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Мақола199664 иқтибос
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Мақола196544 иқтибос
    ABI

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

    Georg K. H. Madsen, David J. Singh

    Мақола200637 иқтибос
    ABI

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

    Fabien Tran, Peter Blaha

    Мақола200933 иқтибос
    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

    Мақола202418 иқтибос
    ABI

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

    Claudia Draxl, Jorge O. Sofo

    Мақола200616 иқтибос
    ABI

  8. IRelast package

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

    Мақола201714 иқтибос
    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

    МақолаPerovskite Materials and ApplicationsChemical Physics202411 иқтибос
    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

    Мақола202410 иқтибос
    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

    Мақола20249 иқтибос
    ABI

  12. The Thermal Conductivity of Nonmetallic Crystals

    Glen A. Slack

    Боб19798 иқтибос
    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

    Мақола20197 иқтибос
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  14. Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study

    Nazia Erum, Ramesh Sharma, Hamid Ullah +3

    Мақола20236 иқтибос
    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

    Мақола20246 иқтибос
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  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

    Мақола20225 иқтибос
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  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

    Мақола20115 иқтибос
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  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

    Мақола20225 иқтибос
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  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

    Мақола20235 иқтибос
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  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

    Мақола20245 иқтибос
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  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

    Мақола20224 иқтибос
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  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

    Мақола20224 иқтибос
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  23. Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties

    Bharti Gurunani, Sukriti Ghosh, Dinesh C. Gupta

    Мақола20244 иқтибос
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  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

    Мақола20244 иқтибос
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  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

    Мақола20183 иқтибос
    ABI