First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(8)

Published: July 6, 2024

Language: Английский

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First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications

Chemical Physics, Journal Year: 2024, Volume and Issue: 586, P. 112405 - 112405

Published: Aug. 1, 2024

Language: Английский

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The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 166, P. 112591 - 112591

Published: May 22, 2024

Language: Английский

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The screening of the potential features of potassium-based K2BGaI6 (B = Tl, Rb) double perovskites for eco-friendly technologies: a first-principles study

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(7)

Published: June 6, 2024

Language: Английский

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Data‐Driven Materials Research and Development for Functional Coatings

Advanced Science, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 19, 2024

Abstract Functional coatings, including organic and inorganic play a vital role in various industries by providing protective layer introducing unique functionalities. However, its design often involves time‐consuming experimentation with multiple materials processing parameters. To overcome these limitations, data‐driven approaches are gaining traction science. In this paper, recent advances research development (R&D) for functional highlighting the importance, data sources, working processes, applications of paradigm summarized. It is begun discussing challenges traditional methods, then introduce typical processes. demonstrated how enable identification correlations between input parameters coating performance, thus allowing efficient prediction design. Furthermore, carefully selected case studies presented across diverse that exemplify effectiveness methods accelerating discovery new coatings tailored properties. Finally, emerging directions, involving integrating advanced techniques from different addressed. Overall, review provides an overview R&D shedding light on potential future developments.

Language: Английский

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The First-Principles investigation of sensing and removal applications of nitrobenzene using pristine and Sc decorated B9N9 nanoring

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 409, P. 125389 - 125389

Published: June 29, 2024

Language: Английский

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Effects of different GdTaO4 contents on (Gd0.9Yb0.1)2Zr2O7/GdTaO4 composite ceramics: mechanical properties, thermophysical properties and CMAS corrosion resistance

Ceramics International, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

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Interlinked Structural and Optical Tuning, Magnetic, Electrical and Dielectric Properties of Sr2−Bi CoNbO6 (0 ≤ x ≤ 1.0) Double Perovskite Oxides

Ceramics International, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

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Breaking the trade-off between mechanical properties and thermal conductivity of magnesium alloys via regulating the partial Gibbs energy of alloying elements

Acta Materialia, Journal Year: 2025, Volume and Issue: unknown, P. 120894 - 120894

Published: March 1, 2025

Language: Английский

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The effects of rare-earth doping on ferroelastic switching and toughening of tetragonal ZrO2: Theoretical study combined with first principle calculations

Ceramics International, Journal Year: 2025, Volume and Issue: unknown

Published: May 1, 2025

Language: Английский

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