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58 ta ish

Ish: First-Principles Investigation of Structural, Electronic, Mechanical and Optical Properties of Tl Based Semiconducting Perovskites TlVX3 (X = Br, I) for Reflective Coating Applications

  1. <i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

    Jürgen Häfner

    Maqola200813 iqtibos
    ABI

  2. First-principles Phonon Calculations with Phonopy and Phono3py

    Atsushi Togo

    Maqola202212 iqtibos
    ABI

  3. 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

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

    Abdullah Abdullah, Naimat Ullah Khan, Umar Ayaz Khan +8

    Maqola20238 iqtibos
    ABI

  5. Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba<sub>2</sub>InTaO<sub>6</sub>

    Sajad Ahmad Dar, Ramesh Sharma, Vipul Srivastava +1

    Maqola20197 iqtibos
    ABI

  6. 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

    Maqola20217 iqtibos
    ABI

  7. Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

    Jorge M. del Campo, José L. Gázquez, S. B. Trickey +1

    Maqola20127 iqtibos
    ABI

  8. 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
    ABI

  9. 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

  10. First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB = BiAu, AgIr, CuBi, GaAu, InAs, InAg, InAu, InSb and InBi) for solar cells and renewable energy applications

    Saadi Berri

    Maqola20236 iqtibos
    ABI

  11. Multipiezo Effect in Altermagnetic V<sub>2</sub>SeTeO Monolayer

    Yu Zhu, Taikang Chen, Yongchang Li +6

    Maqola20236 iqtibos
    ABI

  12. A DFT study of electronic, optical and thermoelectric properties of Ge-halide perovskites CsGeX3 (X=F, Cl and Br)

    Soukaina Bouhmaidi, Adil Marjaoui, Abdelali Talbi +3

    Maqola20225 iqtibos
    ABI

  13. Thermoelectric properties of A2BCl6: A first principles study

    Saadi Berri

    Maqola20224 iqtibos
    ABI

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

    Jehan Y. Al‐Humaidi, Abdullah Abdullah, Amina +7

    MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20234 iqtibos
    ABI

  15. Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells

    Jun Hong Noh, Sang Hyuk Im, Jin Hyuck Heo +2

    Maqola20134 iqtibos
    ABI

  16. A comprehensive DFT analysis on structural, electronic, optical, thermoelectric, SLME properties of new Double Perovskite Oxide Pb2ScBiO6

    Jisha Annie Abraham, Debidatta Behera, K. Bueala Kumari +3

    Maqola20224 iqtibos
    ABI

  17. Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr <sub>2</sub> BTaO <sub>6</sub> (B = Sb, Bi) for solar cell applications

    Mumtaz Manzoor, Debidatta Bahera, Ramesh Sharma +3

    Maqola20224 iqtibos
    ABI

  18. Half-metallic and thermoelectric properties of Sr2EuReO6

    Saadi Berri

    Maqola20213 iqtibos
    ABI

  19. First principle analysis of structural, electronic, optical, and thermoelectric characteristics of Ba3CaTa2O9 complex perovskite

    Saadi Berri

    Maqola20223 iqtibos
    ABI

  20. First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of <scp>XGeCl<sub>3</sub></scp> (<scp>X = Rb/Cs</scp>): Promising compounds for green energy application

    Debidatta Behera, M. Boudjelal, M. Batouche +3

    Maqola20243 iqtibos
    ABI

  21. A comprehensive DFT investigation of inorganic halide perovskites GaXCl3 (X = Ca, Sr, and Ba) for optoelectronics application

    Md. Tanvir Hossain, Md Mehidi Hasan, Fatema-Tuz- Zahra +6

    Maqola20243 iqtibos
    ABI

  22. An extensive investigation of structural, electronic, and optical properties of inorganic perovskite Ca3AsCl3 for photovoltaic and optoelectronic applications: A first-principles approach using Quantum ATK tool

    Krishna Kumar Mishra, Sonia Chahar, Rajnish Sharma

    Maqola20243 iqtibos
    ABI

  23. Optimizing novel perovskite Mg<sub>3</sub>AsBr<sub>3</sub> through uniaxial stress: a comprehensive study of its potential in solar and optoelectronic applications

    Sonia Chahar, Chakshu Malan, Krishna Kumar Mishra +1

    Maqola20243 iqtibos
    ABI

  24. Machine learned analysis of pnictides based Sr3PnCl3 (Pn = P, As, Sb) halide perovskites for next-generation solar applications

    Krishna Kumar Mishra, Sonia Chahar, Rajnish Sharma

    Maqola20243 iqtibos
    ABI

  25. Investigation of the Double Perovskite Halides Cs2CuSbH6 (H = Cl, Br, I): Electronic and Optical Properties for Flexible Electronics Device Applications

    Krishna Kumar Mishra

    Maqola20243 iqtibos
    ABI