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Иш: 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

    Мақола1996153 иқтибос
    ABI

  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. The Compressibility of Media under Extreme Pressures

    F. D. Murnaghan

    Мақола194434 иқтибос
    ABI

  4. Finite Elastic Strain of Cubic Crystals

    Francis Birch

    Мақола194713 иқтибос
    ABI

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

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

    Мақола20048 иқтибос
    ABI

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

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

    Мақола20187 иқтибос
    ABI

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

    Peter Blaha, Karlheinz Schwarz, P. Sorantin +1

    Мақола19906 иқтибос
    ABI

  8. Perdew, Burke, and Ernzerhof Reply:

    J. P. Perdew, Kieron Burke, Matthias Ernzerhof

    Мақола19984 иқтибос
    ABI

  9. Rational Design of Halide Double Perovskites for Optoelectronic Applications

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

    Мақола20183 иқтибос
    ABI

  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

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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

    Мақола20253 иқтибос
    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

    Мақола20153 иқтибос
    ABI

  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

    Мақола20213 иқтибос
    ABI

  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

    Мақола20212 иқтибос
    ABI

  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

    Мақола20232 иқтибос
    ABI

  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

    Мақола20252 иқтибос
    ABI

  17. Physical characteristics of Pb2FeSbO6 double perovskite for thermoelectric applications

    M. Caid, D. Rached, E. Deligöz +3

    Мақола20252 иқтибос
    ABI

  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

    Мақола20252 иқтибос
    ABI

  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

    Мақола20242 иқтибос
    ABI

  20. 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

    Мақола20252 иқтибос
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