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Works cited by this work

42 works

Work: High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation

  1. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Article199664 citations
    ABI

  2. Projector augmented-wave method

    Peter E. Blöchl

    Article199442 citations
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  3. From ultrasoft pseudopotentials to the projector augmented-wave method

    Georg Kresse, Daniel P. Joubert

    Article199939 citations
    ABI

  4. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Article199633 citations
    ABI

  5. Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

    Akihiro Kojima, Kenjiro Teshima, Yasuo Shirai +1

    Article200933 citations
    ABI

  6. Wave-Number-Dependent Dielectric Function of Semiconductors

    David R. Penn

    Article196215 citations
    ABI

  7. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients

    Georg K. H. Madsen, Jesús Carrete, Matthieu J. Verstraete

    Article201814 citations
    ABI

  8. 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

    Article202213 citations
    ABI

  9. 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

    Article202213 citations
    ABI

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

    Naimat Ullah Khan, Abdullah Abdullah, Umar Ayaz Khan +5

    Article202311 citations
    ABI

  11. First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites: (CdXF3, X = Y, Bi)

    Nasir Rahman, Mudasser Husain, Juan Yang +10

    Article20217 citations
    ABI

  12. <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

    Article20217 citations
    ABI

  13. 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

    ArticlePerovskite Materials and ApplicationsInorganic Chemistry Communications20246 citations
    ABI

  14. The electronic and optical properties of the fluoroperovskite BaXF3 (X=Li, Na, K, and Rb) compounds

    A. A. Mubarak, Ahmad A. Mousa

    Article20125 citations
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  15. Insight into the physical properties of the inter-metallic titanium-based binary compounds

    Mudasser Husain, Nasir Rahman, A.H. Reshak +6

    Article20215 citations
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  16. Oxygen vacancies induced variations in structural, optical and dielectric properties of SnO2/graphite nanocomposite

    Syed Zulfiqar, Sardar Ali Khan, Nasir Rahman +9

    Article20215 citations
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  17. <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

    Article20215 citations
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  18. From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

    Zewen Xiao, Zhaoning Song, Yanfa Yan

    Review article20194 citations
    ABI

  19. Proportional Optimization Model of Multiscale Spherical BN for Enhancing Thermal Conductivity

    Senyuan Yang, Zhengyong Huang, Qinghua Hu +4

    Article20224 citations
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  20. Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX&lt;sub&gt;3&lt;/sub&gt; (X = F, Cl, Br, or I) Perovskites: An &lt;i&gt;Ab-initio&lt;/i&gt; DFT Study

    Redi Kristian Pingak, Soukaina Bouhmaidi, Larbi Setti +5

    Article20233 citations
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  21. <i>Ab initio</i> study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

    B. Amin, Iftikhar Ahmad, Muhammad Maqbool +2

    Article20113 citations
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  22. Understanding the Instability of the Halide Perovskite CsPbI<sub>3</sub> through Temperature‐Dependent Structural Analysis

    Daniel B. Straus, Shu Guo, Milinda Abeykoon +1

    Article20203 citations
    ABI

  23. Theoretical investigation of structural, electronic, elastic, and optical properties of rubidium-based perovskites RbSrX3 (X = Cl, Br) for optoelectronic device applications – A DFT study

    G. Ajay, V. Ashwin, M. Mohamed Sheik Sirajuddeen +1

    Article20243 citations
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  24. Vacancy-engineered half-metallicity and magnetic anisotropy in CrSI semiconductor monolayer

    Iltaf Muhammad, Anwar Ali, Liguo Zhou +2

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  25. Recent Advances toward High‐Efficiency Halide Perovskite Light‐Emitting Diodes: Review and Perspective

    Quyet Van Le, Ho Won Jang, Soo Young Kim

    Article20182 citations
    ABI