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44 ta ish

Ish: Exploring the structural, electronic, mechanical, magnetic and optical properties of Cs-based hydride-perovskites CsXH3 (X = Cr, Mn) for hydrogen storage application

  1. Generalized Gradient Approximation Made Simple

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  2. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

    Fabien Tran, Peter Blaha

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  3. Theoretical predictions of structure and related properties of intermetallics

    D. G. Pettifor

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  4. Efficient linearization of the augmented plane-wave method

    Georg K. H. Madsen, Peter Blaha, Karlheinz Schwarz +2

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  5. 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

    Maqola20239 iqtibos
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  6. Die Gesetze der Krystallochemie

    V. M. Goldschmidt

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  7. Analysis of direct band gap A2ScInI6 (A=Rb, Cs) double perovskite halides using DFT approach for renewable energy devices

    N.A. Noor, Muhammad Waqas Iqbal, Taharh Zelai +4

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  8. <i>Ab initio</i> investigation of structural, electronic, magnetic, elastic, and optical properties of Cs-based chloro-perovskites CsXCl3 (X = Be and Rh)

    Umar Ayaz, Shazia, Abdullah Abdullah +3

    Maqola20217 iqtibos
    ABI

  9. Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX<sub>3</sub> (Cl, Br, I) halide perovskite materials

    Naimat Ullah Khan, Javed Iqbal, Abdullah Abdullah +8

    Maqola20237 iqtibos
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  10. Probing the physical properties of Sr3AsX3 (X = F and Br) perovskite compounds for prospective solar cell applications employing the DFT framework

    Ali Algahtani, Amina, Fida Rehman +8

    MaqolaPerovskite Materials and ApplicationsInorganic Chemistry Communications20246 iqtibos
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  11. Metal hydride materials for solid hydrogen storage: A review☆

    Billur Sakintuna, Farida Lamari-Darkrim, Michael Hirscher

    Maqola20076 iqtibos
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  12. Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

    Muskan Nabi, Dinesh C. Gupta

    Maqola20216 iqtibos
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  13. Exploring the structural, opto-electronics and elastic properties of fluoro-perovskites KXF3 (X = Ir, Rh): A first-principles study

    Ali Algahtani, Naimat Ullah Khan, Abdullah Abdullah +8

    MaqolaHeusler alloys: electronic and magnetic propertiesInorganic Chemistry Communications20235 iqtibos
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  14. 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
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  15. 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
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  16. Probing the physical properties of M<sub>2</sub>LiCeF<sub>6</sub> (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework

    Nasir Rahman, Abdur Rauf, Mudasser Husain +9

    Maqola20234 iqtibos
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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

    Maqola20233 iqtibos
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  18. 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

    Maqola20203 iqtibos
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  19. Theoretical investigation of XSnH3 (X: Rb, Cs, and Fr) perovskite hydrides for hydrogen storage application

    M. Kashif Masood, Wahidullah Khan, Khawla Chaoui +5

    Maqola20243 iqtibos
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  20. 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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  21. Chemical effect of alkaline-earth metals (Be, Mg, Ca) substitution of BFe2XH hydride perovskites for applications as hydrogen storage materials: A DFT perspective

    F Nelson, Ali Basem, Dheyaa J. Jasim +4

    Maqola20243 iqtibos
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  22. A DFT study to investigate physical properties and hydrogen storage capability of Mn-based hydride perovskites XMnH3 (X = Ba, Ca) for hydrogen storage application

    Nimra Ghaffar, Muhammad Usman, Jalil Ur Rehman +3

    Maqola20242 iqtibos
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  23. Hybrid DFT study of structural, electronic, magnetic and elastic properties of laves phase binary intermetallics RFe2 (R = La, Ce, Pr and Nd)

    Murad Murad, Zahid Ali, M. Idrees

    Maqola20222 iqtibos
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  24. First-principles investigations for the hydrogen storage properties of XVH3 (X=Na, K, Rb, Cs) perovskite type hydrides

    Nanlin Xu, Yan Chen, Shanjun Chen +4

    Maqola20232 iqtibos
    ABI

  25. First principles investigation of structural, mechanical, thermodynamic, and electronic properties of Al-based perovskites XAlH3 (X=K, Rb, Cs) for hydrogen storage

    Muhammad Umer, G. Murtaza, Nazir Ahmad +5

    Maqola20242 iqtibos
    ABI