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First-principles calculations to investigate structural, electronic, optical and thermoelectric properties of novel double perovskite Cs2CeAgX6 (X = Cl, Br) for optoelectronic and thermoelectric applications
Structural, electronic, and optical properties of two-dimensional bilayer MgCl2 intercalated with Be and Mg single atom: Insulator to semiconductor transformation
First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications
First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications
Exploring the role of hydrostatic pressure variation in tailoring essential physical properties of thermodynamically stable La2Zr2O7 pyrochlore oxide for high-performance photovoltaics: A first principles calculations
RETRACTED: First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials
First-principles calculations to investigate structural, elastic, electronic, lattice dynamic and optical properties for scandium and yttrium nitrides in zinc blend structure
First-principles calculations to investigate electronic, optical, thermodynamic and thermoelectric properties of new Na6ZnX4 (X=O, S, Se) ternary alloys
First-principles calculations to investigate strain-tunable electronic bandgap of black phosphorus-structured nitrogen with desirable optical and elastic properties
First-principles calculations to investigate structural, mechanical, electronic, magnetic and thermoelectric properties of Ba2CaMO6 (M=Re, Os) cubic double perovskites
First-principles calculations to investigate optoelectronic, thermoelectric and elastic properties of novel lead-free halide perovskites CsRbPtX6 (X = Cl, Br and I) compounds for solar cells applications
Enlightening the effect of hydrostatic pressure variation on physical properties of thermodynamically stable pyrochlore oxide La2Hf2O7 for photovoltaic advancement and low-cost energy applications: A first principles calculations
A DFT study of structural, electronic, optical, thermal and mechanical properties of cubic perovskite KGeX3 (X = Cl, Br) compound for solar cell applications
Theoretical Study of Structural, Electronic, Optical, and Elastic Properties of KLiX (X: S, Se, and Te) under Hydrostatic Pressure: A Pseudo Potential Plane Wave (PP-PW) Contribution
First-principles calculations to investigate switching from semiconducting to metallic with enhanced mechanical and optoelectronic properties of CsPbCl3 under pressure
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