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53 works

Work: Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

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  3. New tolerance factor to predict the stability of perovskite oxides and halides

    Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith +4

    Article201914 citations
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  4. Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF<sub>3</sub> (M = Rb and Cs) via Density Functional Theory Computation

    Abdullah Abdullah, Umar Ayaz Khan, Sajid Khan +8

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  5. Investigation of structural, opto-electronic and thermoelectric properties of titanium based chloro-perovskites XTiCl<sub>3</sub> (X = Rb, Cs): a first-principles calculations

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  6. Untitled

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  7. 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

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  8. First-principles calculations of mechanical properties of TiC and TiN

    Yao Yang, Hao Lü, Chenjun Yu +1

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

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    Article20238 citations
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  10. New Class of Materials: Half-Metallic Ferromagnets

    R. A. de Groot, F. M. Mueller, P.G. van Engen +1

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  11. Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X = Rh, Os, Ir) via first-principles calculations

    Umar Ayaz Khan, Abdullah Abdullah, Mahidur R. Sarker +9

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  12. Structural, Elastic, Electronic, and Optical Properties of Cubic Perovskite CsCaCl<sub>3</sub>Compound: An ab initio Study

    K. Ephraim Babu, N. Murali, K. Vijaya Babu +2

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  13. Comparative study of perovskite-type scintillator materials CsCaI <sub>3</sub> and KCaI <sub>3</sub> via first-principles calculations

    Byungkyun Kang, Qingguo Feng, Koushik Biswas

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  14. Oxygen vacancies induced variations in structural, optical and dielectric properties of SnO2/graphite nanocomposite

    Syed Zulfiqar, Sardar Ali Khan, Nasir Rahman +9

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  15. <i>Ab initio</i> investigation of the physical properties of Tl based chloroperovskites TlXCl3 (X = Ca and Cd)

    Shams u Zaman, Nasir Rahman, Muhammad Shoaib Arif +6

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  16. WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties

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  17. Structural, elastic and thermo-electronic properties of paramagnetic perovskite PbTaO<sub>3</sub>

    Shakeel Ahmad Khandy, Dinesh C. Gupta

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  18. First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

    Mirza H. K. Rubel, Md.A. Hossain, M. Khalid Hossain +7

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  19. Structural Phase Transitions of the Polymorphs of CsSnI3 by Means of Rietveld Analysis of the X-Ray Diffraction

    Koji Yamada, Shinya Funabiki, Hiromi Horimoto +3

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  20. Cesium Enhances Long-Term Stability of Lead Bromide Perovskite-Based Solar Cells

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  21. Electronic structure and optical response of double perovskite Rb2NaCoF6 for optoelectronic devices

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  22. Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) under pressure effect

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  23. DFT-BASED<i>AB INITIO</i>STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE<font>CsMF</font><sub>3</sub>(<font>M = Ca</font>AND<font>Sr</font>)

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  24. DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF <sub>3</sub> (A = Mg and Ca)

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  25. <i>WINOPTACT</i>: a computer program to calculate optical rotatory power and refractive indices from crystal structure data

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