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83 ta ish

Ish: Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation

  1. An ab-initio study of the physical properties of Ge-based perovskites (XGeH3: X=Mg, Ca, and Sr) for potential hydrogen storage application

    M. Kashif Masood, Ghulam Murtaza, Nadia Ahmad +6

    Maqola20243 iqtibos
    ABI

  2. Solid state calculations using WIEN2k

    Karlheinz Schwarz, Peter Blaha

    Maqola20033 iqtibos
    ABI

  3. High-throughput electronic band structure calculations: Challenges and tools

    Wahyu Setyawan, Stefano Curtarolo

    Maqola20103 iqtibos
    ABI

  4. Insights on electronic structures, elastic features and optical properties of mixed-valence double perovskites Cs2Au2X6 (X=F, Cl, Br, I)

    Xue Du, Dafang He, Huayue Mei +2

    Maqola20193 iqtibos
    ABI

  5. DFT based first principles study of novel combinations of perovskite-type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications

    R.M. Arif Khalil, Shafqat Hayat, Muhammad Iqbal Hussain +2

    Maqola20213 iqtibos
    ABI

  6. 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
    ABI

  7. First-principles study on structural, electronic and optical properties of halide double perovskite Cs<sub>2</sub>AgBX<sub>6</sub> (B = In, Sb; X = F, Cl, Br, I)

    Chol‐Jun Yu, Il-Chol Ri, Hak-Myong Ri +3

    Maqola20233 iqtibos
    ABI

  8. Optimal heat storage temperature and performance of ORC-based Carnot battery at various application scenarios

    Jian Li, Xu Chen, Jun Shen +2

    Maqola20243 iqtibos
    ABI

  9. 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

  10. Occurrence, Classification, and Biological Function of Hydrogenases:  An Overview

    Paulette M. Vignais, Bernard Billoud

    Sharh maqola20072 iqtibos
    ABI

  11. Climate and atmospheric history of the past 420,000 years from the Vostok ice core, Antarctica

    Jean‐Robert Petit, J. Jouzel, Dominique Raynaud +16

    Maqola19992 iqtibos
    ABI

  12. Exploring properties of organometallic double perovskite (CH<sub>3</sub>NH<sub>3</sub>)<sub>2</sub>AgInCl<sub>6</sub>: A novel material for energy conversion devices

    Upasana Rani, Peeyush Kumar Kamlesh, Rashmi Singh +5

    Maqola20232 iqtibos
    ABI

  13. Tuning the optoelectronic and thermoelectric characteristics of narrow bandgap Rb2AlInX6(X= Cl, Br, I) double perovskites: A DFT study

    Saba Iqbal, Ghulam Mustafa, Mazia Asghar +4

    Maqola20222 iqtibos
    ABI

  14. General methods for geometry and wave function optimization

    Thomas Fischer, Jan Almløf

    Maqola19922 iqtibos
    ABI

  15. Novel silicon allotropes: Stability, mechanical, and electronic properties

    Qingyang Fan, Changchun Chai, Qun Wei +8

    Maqola20152 iqtibos
    ABI

  16. First-principles simulation: ideas, illustrations and the CASTEP code

    Matthew Segall, Philip J. D. Lindan, Matt Probert +4

    Maqola20022 iqtibos
    ABI

  17. Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals

    George Volonakis, Marina R. Filip, Amir A. Haghighirad +4

    Maqola20162 iqtibos
    ABI

  18. Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)

    K.C. Bhamu, Amit Soni, Jagrati Sahariya

    Maqola20182 iqtibos
    ABI

  19. New ferromagnetic half-metallic perovskites for spintronic applications: BaMO<sub>3</sub> (M = Mg and Ca)

    Shabir Ahmad Mir, Ab Quyoom Seh, Dinesh C. Gupta

    Maqola20202 iqtibos
    ABI

  20. Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6 (X = F, Cl, Br, I)

    Muhammad Saeed, Izaz Ul Haq, Shafiq Ur Rehman +5

    Maqola20212 iqtibos
    ABI

  21. Halide double perovskite Cs2AgInBr6 for photovoltaic’s applications: Optical properties and stability

    Adel Menedjhi, N. Bouarissa, S. Saib +1

    Maqola20212 iqtibos
    ABI

  22. 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
    ABI

  23. Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites for renewable energy applications

    Shatha A. Aldaghfag, Asima Aziz, Aasma Younas +3

    Maqola20222 iqtibos
    ABI

  24. Physical Properties of Sr<sub>2</sub>MWO<sub>6</sub> (M=Ca, Mg) for Renewable Energy Applications

    Asima Aziz, Irfana Arshad, Shatha A. Aldaghfag +6

    Maqola20222 iqtibos
    ABI

  25. Physical Properties of Ba2XIO6 (X = Ag, Na) Double Perovskite Oxides for Energy Harvesting Devices

    Muhammad Zafarullah Kazim, Muhammad Yaseen, A. Ghaffar +1

    Maqola20222 iqtibos
    ABI