A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 exchange correlation functionals

A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 exchange correlation functionals

This investigation reports the structural, electronic, bonding, elastic, mechanical, thermodynamic, thermal and optical characteristics of SiC polymorphs by DFT based GGA and hybrid HSE06 ab-initio computational methodology. SiC exhibits a multitude of structural orientations, with cubic (3C SiC) an...

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Bibliographic Details
Main Author: Minhajul Islam
Format: Article
Language:English
Published: Elsevier 2024-03-01
Series:Nuclear Materials and Energy
Subjects:
SiC polymorphs
Ab-initio method
Hybrid HSE06
Thermal conductivity
Optical property
Online Access:http://www.sciencedirect.com/science/article/pii/S235217912400053X

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http://www.sciencedirect.com/science/article/pii/S235217912400053X

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