Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation
Khwaja Fareed University of Engineering and Information Technology · Khazar University · +5 more institutions
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Authors
10- AHAsghar Hussain
Khwaja Fareed University of Engineering and Information Technology
- IHIjaz Hussain
Khwaja Fareed University of Engineering and Information Technology
- MKMuhammad Khuram ShahzadCorresponding
Khwaja Fareed University of Engineering and Information Technology
- GAGhulam Abbas Ashraf
Khazar University
- NBNaoufel Ben Hamadi
Imam Mohammad ibn Saud Islamic University
Topics & keywords
Topics
Keywords
- CASTEP
- Perovskite (structure)
- Density functional theory
- Halide
- Semiconductor
- Band gap
- Thermal stability
- Chemical stability
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