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

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    Xiaolong Zhang, Yongbing Tang, Fan Zhang +1

    Мақола201629 иқтибос
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  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

    Мақола201829 иқтибос
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  3. <i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

    Jürgen Häfner

    Мақола200813 иқтибос
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  4. 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

    Мақола202213 иқтибос
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  5. First principles phonon calculations in materials science

    Atsushi Togo, Isao Tanaka

    Мақола201512 иқтибос
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  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

    Мақола20239 иқтибос
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  7. 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

    Мақола20238 иқтибос
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  8. 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

    Мақола20127 иқтибос
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  9. A unified formulation of the constant temperature molecular dynamics methods

    Shūichi Nosé

    Мақола19846 иқтибос
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  10. Compositional engineering of perovskite materials for high-performance solar cells

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

    Мақола20155 иқтибос
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  11. First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides

    Nanlin Xu, Yan Chen, Shanjun Chen +2

    Мақола20234 иқтибос
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  12. 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

    Мақола20234 иқтибос
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  13. 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

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

    Suhail A. Dar, Basharat Want

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  15. Atomistic spin model simulations of magnetic nanomaterials

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

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  16. 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

    Мақола20203 иқтибос
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  17. 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

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  18. 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

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  19. 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

    Мақола20243 иқтибос
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  20. 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

    Мақола20223 иқтибос
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  21. 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

    Мақола20223 иқтибос
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  22. Hydrogen storage: Materials, methods and perspectives

    Saba Niaz, Taniya Manzoor, Altaf Hussain Pandith

    Мақола20153 иқтибос
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  23. 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

    Мақола20153 иқтибос
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  24. Magnetic and electronic properties of a single crystal of ordered double perovskite<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">FeMoO</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

    Y. Tomioka, Taichi Okuda, Y. Okimoto +3

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  25. Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites Cs<sub>2</sub>NaMCl<sub>6</sub> (M = Mn, Co and Ni) by spin polarized calculations

    Shabir Ahmad Mir, Dinesh C. Gupta

    Мақола20203 иқтибос
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