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Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr3 Perovskite

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Materials Sciences and Applications 2024年第6期15卷 137-154页

作者： Fatema Najrin Rabeya Bakar Sarna Md. Alamin Sarker Budrun Neher Md. Mahbubur Rahman Bhuiyan Farid Ahmed Department of Physics Jahangirnagar University Dhaka Bangladesh Department of Electrical and Electronics Engineering Green University of Bangladesh Purbachal American City Kanchan Rupganj Narayanganj-1461 Dhaka Bangladesh

In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals in Density Functional Theory (DFT) with the CASTEP code. The optimized lattice parameters are quite similar for all the functionals. The electronic properties have shown that RbSrBr3 perovskite is a wide direct band gap compound with a band gap energy ranging from 4.296 eV to 4.494 eV for all the functionals. The mechanical parameters like elastic constants, Young’s modulus, Shear modulus, Poisson’s ratio, Pugh’s ratio, and an anisotropic factor reveal that the RbSrBr3 perovskite has ductile behavior and an anisotropic nature which signifies the mechanical stability of the compound. The Debye temperature might withstand lattice vibration heat. High absorption coefficient (>104 cm−1), high optical conductivity, and very low reflectivity have been found in the RbSrBr3 perovskite for all functions. The computed findings on the RbSrBr3 perovskite suggested that the presented studied material is potentially applicable for photodetector and optoelectronic devices.

关键词： Density Functional Theory Mechanical Properties Photodetector Ductility anisotropic factor

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anisotropic Structure of Glass Wool Determined by Air Permeability and Thermal Conductivity Measurements

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Journal of Surface Engineered Materials and Advanced Technology 2016年第2期6卷 72-79页

作者： Laurent Marmoret Hussein Humaish Anne Perwuelz Hassen Béji Université de Picardie Jules Verne-Laboratoire des Technologies Innovantes-Equipe Phénomènes de Foundation of Technical Institutes Technical Institute Department of Surveying Al-Kut Iraq University Lille-Nord de France Lille France ENSAIT GEMTEX Roubaix France

We want to conclude on the interest of the “crimping” process used to produce the glass wool and to make a comparison for anisotropic factor obtained from structural property (air permeability) as well as thermal property (thermal conductivity and diffusivity). The main structural (densities, porosity, specific surface, air permeability) and the thermal (conductivity, diffusivity, heat capacity) characteristics of this glass wool are presented. Thermal results are determined by using several methods (Hot disc (HD), Heat Flow Meter (HFM) and Guarded Hot Plate).

关键词： Fibrous Insulation Material Glass Wool Air Permeability Thermal Conductivity anisotropic factor

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