Insight into the Physical Properties of the Chalcogenide XZrS3 (X = Ca, Ba) Perovskites: A First-Principles Computation

This study investigates the structural, mechanical, optical, thermal, and electronic properties of the ionic semiconducting materials XZrS 3 (X = Ca, Ba) within the framework of density functional theory (DFT). Here, the elastic constants, modulus (bulk, shear, Young's), ratios (Pugh, Poisson)...

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Veröffentlicht in:	Journal of electronic materials 2024-07, Vol.53 (7), p.3775-3791
Hauptverfasser:	Rahman, Md. Zillur, Hasan, Sayed Sahriar, Hasan, Md. Zahid, Rasheduzzaman, Md, Rahman, Md. Atikur, Ali, Md. Mozahar, Hossain, Aslam, Khokan, Rashel Mohammad, Hossain, Md. Mukter, Mukhtar, Nurhakimah Mohd, Islam, Md. Ariful
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorptivity Barium Bulk density Bulk modulus Characterization and Evaluation of Materials Chemistry and Materials Science Debye temperature Density functional theory Elastic anisotropy Elastic properties Electronic properties Electronics and Microelectronics Energy gap First principles Heat conductivity Heat transfer Instrumentation Lattice parameters Materials Science Modulus of elasticity Optical and Electronic Materials Optical properties Optoelectronic devices Original Research Article Perovskites Photovoltaic cells Physical properties Refractivity Solar cells Solid State Physics Thermal barrier coatings Thermal conductivity Thermal expansion Thermodynamic properties
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