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Ish: Tailoring the thermodynamic stability of K2ScAgZ6 (Z Cl, Br, I) double halide perovskite at elevated pressure and temperature: A DFT-based analysis

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

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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

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  3. The Compressibility of Media under Extreme Pressures

    F. D. Murnaghan

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  4. Finite Elastic Strain of Cubic Crystals

    Francis Birch

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  5. GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

    M. A. Blanco, E. Francisco, Vı́ctor Luaña

    Maqola20049 iqtibos
    ABI

  6. Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics

    Wan‐Jian Yin, Baicheng Weng, Jie Ge +3

    Maqola20187 iqtibos
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  7. Full-potential, linearized augmented plane wave programs for crystalline systems

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  8. Perdew, Burke, and Ernzerhof Reply:

    J. P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola19985 iqtibos
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  9. Rational Design of Halide Double Perovskites for Optoelectronic Applications

    Xingang Zhao, Dongwen Yang, Ji‐Chang Ren +3

    MaqolaOchiq kirish20183 iqtibos
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  10. High throughput screening of promising lead-free inorganic halide double perovskites <i>via</i> first-principles calculations

    Zhengyang Gao, Guangyang Mao, Shengyi Chen +7

    Maqola20223 iqtibos
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  11. Comprehensive DFT study of K2TlZI6 (Z = Al, In) double perovskites: Structural stability and potential for optoelectronic and thermoelectric energy harvesting

    Samah Al‐Qaisi, Nazia Iram, N. Sfina +7

    Maqola20253 iqtibos
    ABI

  12. Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys

    Zhen Li, Mengjin Yang, Ji‐Sang Park +3

    Maqola20153 iqtibos
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  13. First-principles calculations to investigate structural, mechanical, electronic, magnetic and thermoelectric properties of Ba2CaMO6 (M=Re, Os) cubic double perovskites

    Subhendu Das, Manish Debbarma, Debankita Ghosh +4

    Maqola20213 iqtibos
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  14. First-principles calculations to investigate structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X=Cl, Br, I)

    De‐Yuan Hu, Xian‐Hao Zhao, Tian‐Yu Tang +3

    Maqola20212 iqtibos
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  15. Modification of band gaps by changing anions to optimize the double perovskites K2NaTlX6 (X = Cl, Br, I) for solar cells and transport applications

    Abeer Mera, A. Almeshal, Syed Awais Rouf +4

    Maqola20232 iqtibos
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  16. <scp>DFT</scp> Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of <scp> Na <sub>2</sub> LiZF <sub>6</sub> </scp> (Z = Ir and Rh) Double Perovskites for Sustainable Energy

    Adil Es‐Smairi, Samah Al‐Qaisi, N. Sfina +8

    Maqola20252 iqtibos
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  17. Physical characteristics of Pb2FeSbO6 double perovskite for thermoelectric applications

    M. Caid, D. Rached, E. Deligöz +3

    Maqola20252 iqtibos
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  18. First-principles investigation of K2InSbZ6 (Z= I, Br, Cl, F) eco-friendly halide double perovskites: Structural, thermodynamic, optoelectronic, and thermoelectric properties for efficient energy harvesting applications

    Abderrazak Boutramine, Samah Al‐Qaisi, Norah Algethami +6

    Maqola20252 iqtibos
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  19. Theoretical investigation of structure stabilities, electronic and thermodynamic properties of 2D Mo-based MXene Mon+1Xn (X = C, N and n = 1, 2, 3)

    Shabir Ali, Xinhua Wang, Zuhra Tayyab +5

    Maqola20242 iqtibos
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  20. Sarlavhasiz

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  21. First principle investigation of pressure-dependent structural stability of double perovskite Cs2GeMnM6 (M = Cl, Br, I) at elevated temperatures

    Shabir Ali, Zuhra Tayyab, Xinhua Wang +5

    Maqola20252 iqtibos
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  22. Sarlavhasiz

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  24. Sarlavhasiz

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  25. Sarlavhasiz

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