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42 ta ish

Ish: 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

    Maqola199664 iqtibos
    ABI

  2. Projector augmented-wave method

    Peter E. Blöchl

    Maqola199442 iqtibos
    ABI

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

    Georg Kresse, Daniel P. Joubert

    Maqola199939 iqtibos
    ABI

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

    Georg Kresse, J. Furthmüller

    Maqola199633 iqtibos
    ABI

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

    Akihiro Kojima, Kenjiro Teshima, Yasuo Shirai +1

    Maqola200933 iqtibos
    ABI

  6. Wave-Number-Dependent Dielectric Function of Semiconductors

    David R. Penn

    Maqola196215 iqtibos
    ABI

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

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

    Maqola201814 iqtibos
    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

    Maqola202213 iqtibos
    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

    Maqola202213 iqtibos
    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

    Maqola202311 iqtibos
    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

    Maqola20217 iqtibos
    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

    Maqola20217 iqtibos
    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

    MaqolaPerovskite Materials and ApplicationsInorganic Chemistry Communications20246 iqtibos
    ABI

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

    A. A. Mubarak, Ahmad A. Mousa

    Maqola20125 iqtibos
    ABI

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

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

    Maqola20215 iqtibos
    ABI

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

    Syed Zulfiqar, Sardar Ali Khan, Nasir Rahman +9

    Maqola20215 iqtibos
    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

    Maqola20215 iqtibos
    ABI

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

    Zewen Xiao, Zhaoning Song, Yanfa Yan

    Sharh maqola20194 iqtibos
    ABI

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

    Senyuan Yang, Zhengyong Huang, Qinghua Hu +4

    Maqola20224 iqtibos
    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

    Maqola20233 iqtibos
    ABI

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

    B. Amin, Iftikhar Ahmad, Muhammad Maqbool +2

    Maqola20113 iqtibos
    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

    Maqola20203 iqtibos
    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

    Maqola20243 iqtibos
    ABI

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

    Iltaf Muhammad, Anwar Ali, Liguo Zhou +2

    Maqola20222 iqtibos
    ABI

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

    Quyet Van Le, Ho Won Jang, Soo Young Kim

    Maqola20182 iqtibos
    ABI