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Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study
Recently synthesized industrially significant perovskites C s 3 C u 2 X 5 (X= C l, B r, I) are
subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This …
subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This …
[HTML][HTML] Pressure-driven perfection: Advancing lead-free halide perovskites Rb2AgBiX6 (X= Br, Cl) for optoelectronic applications
This research employs first-principles simulations to systematically study the structural,
elastic, electronic mechanical, and optical characteristics of lead free halide Rb 2 AgBiX 6 …
elastic, electronic mechanical, and optical characteristics of lead free halide Rb 2 AgBiX 6 …
Pressure-induced tuning of physical properties in high-throughput metal halide MSn 2 Br 5 (M= K, Cs) perovskites for optoelectronic applications
The physical properties of the ferromagnetic oxide perovskites MSn2Br5 (M= K, Cs) were
thoroughly examined using the GGA+ PBE formalism of density functional theory. The …
thoroughly examined using the GGA+ PBE formalism of density functional theory. The …
[HTML][HTML] Pressure-induced physical properties in topological semi-metals MAs2M= Hf, Ti
The present study employs first-principles DFT-based calculations within the generalized
gradient approximation (GGA) to reveal various physical feature (including structural, elastic …
gradient approximation (GGA) to reveal various physical feature (including structural, elastic …
Pressure-induced physical properties in topological semi-metal TaM 2 (M= As, Sb)
In this study, DFT based first principles calculations are used for measuring the structural,
elastic, mechanical, electronic, optical and thermodynamic features of topological semimetal …
elastic, mechanical, electronic, optical and thermodynamic features of topological semimetal …
Pressure-dependent structural, electronic, optical, and mechanical properties of superconductor CeRh2As2: A first-principles study
The structural, electronic, mechanical, thermodynamic, and superconducting properties of a
noncentrosymmetric heavy-fermion C e R h 2 A s 2 superconductor under pressure were …
noncentrosymmetric heavy-fermion C e R h 2 A s 2 superconductor under pressure were …
Electronic, optical and mechanical properties of MAs2 (M = W, Cr, Mo): a first-principles study
The structural, elastic, mechanical, optoelectronic, and Debye temperatures of MAs 2 (M= W,
Cr, Mo) were explored at ambient pressure using first-principles calculations. Lattice …
Cr, Mo) were explored at ambient pressure using first-principles calculations. Lattice …