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Ish: DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications

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    John P. Perdew, Kieron Burke, Matthias Ernzerhof

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

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  3. Self-Consistent Equations Including Exchange and Correlation Effects

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  4. BoltzTraP. A code for calculating band-structure dependent quantities

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  5. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

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  6. A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +3

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  7. Linear optical properties of solids within the full-potential linearized augmented planewave method

    Claudia Draxl, Jorge O. Sofo

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  8. IRelast package

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  9. Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

    Abrar Nazir, Ejaz Ahmad Khera, Khaled Althubeiti +4

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  10. Theoretical Engineering of Structural, Electronic, and Optical Characteristics of Double Perovskite Sr2XWO6 (X = Co, Zn) for Optical Devices

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  11. A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

    Ammar M. Tighezza, Abrar Nazir, Ejaz Ahmad Khera +3

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  12. 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

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  13. The Thermal Conductivity of Nonmetallic Crystals

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  14. Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study

    Nazia Erum, Ramesh Sharma, Hamid Ullah +3

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  15. A comprehensive DFT analysis of the physical, optoelectronic and thermoelectric attributes of Ba2lnNbO6 double perovskites for eco-friendly technologies

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  16. Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

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  17. Exploring the structural, electronic, optical, and thermoelectric properties of potassium-based double perovskites K2AgXI6 (X = Sb, Bi) compounds: A DFT study

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  18. Exploring the physical properties of novel double perovskites A2InAsO6 (A=Sr, Ba) for renewable energy applications: Ab-initio calculations

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  19. Screening the Structural, Tuning Band Gaps, Optical and Thermal Properties of Inorganic A2AgRhF6 (A = Na, Rb) Double Perovskites Halide Using DFT Calculations

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  20. Tuning of the electronic bandgap of lead-free double perovskites K2AgBiX6 (X = Cl, Br) for solar cells applications and their thermoelectric characteristics

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  21. DFT insights on the opto-electronic and thermoelectric properties of double perovskites K2AgSbX6 (X = Cl, Br) via halides substitutions for solar cell applications

    Muhammad Waqas Iqbal, Mumtaz Manzoor, Soumaya Gouadria +6

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  22. Effect of Anion on Optoelectronic and Thermoelectric Properties Cubic Double Perovskites A2(Sr, Ba)WMgO6 for Low-Cost Energy Technologies: A Computational Simulation Study

    Muhammad Aslam, Zubair Waseem, Muhammad Mahadi Abdul Jamil +5

    Maqola20245 iqtibos
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  23. DFT insights of mechanical, optoelectronic and thermoelectric properties for Cs2ScTlX6 (X = Cl, Br, I) double perovskites

    Nazia Erum, Javed Ahmad, Muhammad Azhar Iqbal +1

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  24. Electronic structure calculations of solids using the WIEN2k package for material sciences

    Karlheinz Schwarz, Peter Blaha, Georg K. H. Madsen

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  25. Probing direct bandgap of double perovskites Rb2LiTlX6 (X = Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations

    Mumtaz Manzoor, Muhammad Waqas Iqbal, Muhammad Imran +4

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