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Иш: 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

    Мақола199664 иқтибос
    ABI

  2. Projector augmented-wave method

    Peter E. Blöchl

    Мақола199442 иқтибос
    ABI

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

    Georg Kresse, Daniel P. Joubert

    Мақола199939 иқтибос
    ABI

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

    Georg Kresse, J. Furthmüller

    Мақола199633 иқтибос
    ABI

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

    Akihiro Kojima, Kenjiro Teshima, Yasuo Shirai +1

    Мақола200933 иқтибос
    ABI

  6. Wave-Number-Dependent Dielectric Function of Semiconductors

    David R. Penn

    Мақола196215 иқтибос
    ABI

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

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

    Мақола201814 иқтибос
    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

    Мақола202213 иқтибос
    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

    Мақола202213 иқтибос
    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

    Мақола202311 иқтибос
    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

    Мақола20217 иқтибос
    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

    Мақола20217 иқтибос
    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

    МақолаPerovskite Materials and ApplicationsInorganic Chemistry Communications20246 иқтибос
    ABI

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

    A. A. Mubarak, Ahmad A. Mousa

    Мақола20125 иқтибос
    ABI

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

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

    Мақола20215 иқтибос
    ABI

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

    Syed Zulfiqar, Sardar Ali Khan, Nasir Rahman +9

    Мақола20215 иқтибос
    ABI

  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

    Мақола20215 иқтибос
    ABI

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

    Zewen Xiao, Zhaoning Song, Yanfa Yan

    Шарҳ мақола20194 иқтибос
    ABI

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

    Senyuan Yang, Zhengyong Huang, Qinghua Hu +4

    Мақола20224 иқтибос
    ABI

  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

    Мақола20233 иқтибос
    ABI

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

    B. Amin, Iftikhar Ahmad, Muhammad Maqbool +2

    Мақола20113 иқтибос
    ABI

  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

    Мақола20203 иқтибос
    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

    Мақола20243 иқтибос
    ABI

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

    Iltaf Muhammad, Anwar Ali, Liguo Zhou +2

    Мақола20222 иқтибос
    ABI

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

    Quyet Van Le, Ho Won Jang, Soo Young Kim

    Мақола20182 иқтибос
    ABI