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Ish: Elucidating the multifunctional properties of double perovskite hydrides X2MnTlH6 (X = Na, K): A DFT study of half-metallicity, magnetism, hydrogen storage, and optical properties

  1. A Novel Aluminum–Graphite Dual‐Ion Battery

    Xiaolong Zhang, Yongbing Tang, Fan Zhang +1

    MaqolaOchiq kirish201631 iqtibos
    ABI

  2. Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage

    Meng Wang, Chunlei Jiang, Songquan Zhang +3

    Maqola201830 iqtibos
    ABI

  3. <i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

    Jürgen Häfner

    Maqola200817 iqtibos
    ABI

  4. First principles phonon calculations in materials science

    Atsushi Togo, Isao Tanaka

    MaqolaOchiq kirish201515 iqtibos
    ABI

  5. Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF<sub>3</sub> (M = Ti, V, Zr, Nb) <i>via</i> DFT studies

    Abdullah Abdullah, Muhammad Sajjad, Umar Ayaz Khan +6

    MaqolaOchiq kirish202214 iqtibos
    ABI

  6. First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs<sub>2</sub>XCrCl<sub>6</sub> (X = K, Na)

    Jehan Y. Al‐Humaidi, Abd Ullah, Naimat Ullah Khan +7

    MaqolaOchiq kirish20239 iqtibos
    ABI

  7. A unified formulation of the constant temperature molecular dynamics methods

    Shūichi Nosé

    MaqolaOchiq kirish19849 iqtibos
    ABI

  8. Insight into structural, electronic, optical and elastic properties of double perovskites Rb2XCrCl6 (X= K, Na) via DFT study

    Abdullah Abdullah, Naimat Ullah Khan, Umar Ayaz Khan +8

    Maqola20238 iqtibos
    ABI

  9. Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

    Jorge M. del Campo, José L. Gázquez, S. B. Trickey +1

    Maqola20128 iqtibos
    ABI

  10. Dynamical Theory Of Crystal Lattices

    Max Born, Kun Huang

    Kitob19966 iqtibos
    ABI

  11. Compositional engineering of perovskite materials for high-performance solar cells

    Nam Joong Jeon, Jun Hong Noh, Woon Seok Yang +4

    Maqola20155 iqtibos
    ABI

  12. First-principles calculations to investigate structural, electronics, mechanical, and optical properties of KGaO3 cubic perovskite for photocatalytic water-splitting application

    Shoukat Hussain, Jalil Ur Rehman

    Maqola20235 iqtibos
    ABI

  13. First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides

    Nanlin Xu, Yan Chen, Shanjun Chen +2

    Maqola20234 iqtibos
    ABI

  14. A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)

    Zia Ur Rehman, Muhammad Awais Rehman, Bushra Rehman +4

    Maqola20234 iqtibos
    ABI

  15. DFT study of structural, mechanical, and opto-electronic properties of scadium-based halide double perovskite Cs2ScInBr6 for optoelectronic applications

    Suhail A. Dar, Basharat Want

    Maqola20224 iqtibos
    ABI

  16. The electronic, magnetic and optical properties of double perovskite A2FeReO6 (A = Sr, Ba) from first principles approach

    Dibya Prakash Rai, A. Shankar, Madhav Prasad Ghimire +2

    Maqola20154 iqtibos
    ABI

  17. Atomistic spin model simulations of magnetic nanomaterials

    R F L Evans, W J Fan, P Chureemart +3

    MaqolaOchiq kirish20144 iqtibos
    ABI

  18. Investigating structural, optoelectronic, and mechanical properties of novel Tungsten-based oxides double-perovskites compounds Sr2XWO6 (X= Mn, Fe): A DFT approach

    Mudasser Husain, Nasir Rahman, Ahmed Azzouz‐Rached +11

    Maqola20244 iqtibos
    ABI

  19. Chemical looping steam reforming of bio-oil for hydrogen-rich syngas production: Effect of doping on LaNi0.8Fe0.2O3 perovskite

    Chenlong Liu, Dong Chen, Jangam Ashok +5

    Maqola20203 iqtibos
    ABI

  20. Investigation of structural, electronic, mechanical, optical and hydrogen storage properties of cobalt-based hydride-perovskites XCoH3 (X = In, Mn, Sr, Sn, Cd) for hydrogen storage application

    A RAFIQUE, Muhammad Usman, Jalil Ur Rehman +3

    Maqola20233 iqtibos
    ABI

  21. Ab-initio calculations for the study of the hydrogen storage properties of CsXH3 (X= Co, Zn) perovskite-type hydrides

    Waqar Azeem, Muhammad Khuram Shahzad, Yew Hoong Wong +1

    MaqolaOchiq kirish20233 iqtibos
    ABI

  22. DFT-based first-principles calculations of new NaXH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si92.svg" display="inline" id="d1e792"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> (X = Ti, Cu) hydride compounds for hydrogen storage applications

    S. Bahhar, Abdellah Tahiri, A. Jabar +3

    Maqola20243 iqtibos
    ABI

  23. Structure, half-metallic and magnetic properties of bulk and (001) surface of Rb<sub>2</sub>XMoO<sub>6</sub> (X = Cr, Sc) double perovskites: a DFT + U study

    Abdelazim M. Mebed, Muhammad Mushtaq, Iltaf Muhammad +6

    Maqola20223 iqtibos
    ABI

  24. DFT study of electronic, optical, and elastic properties of double perovskites Rb<sub>2</sub>YAgX<sub>6</sub> (X = Br, I) compounds for opto-electronic device applications

    Mumtaz Manzoor, N.A. Noor, Muhammad Waqas Iqbal +3

    MaqolaOchiq kirish20223 iqtibos
    ABI

  25. Hydrogen storage: Materials, methods and perspectives

    Saba Niaz, Taniya Manzoor, Altaf Hussain Pandith

    Maqola20153 iqtibos
    ABI