First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

This study has explored numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) quadruple perovskites employing the density functional theory (DFT) method. The calculated lattice constants show inclinable compliance with the experimental results that ensure their structural stabilit...

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Bibliographic Details
Main Authors: M.H.K. Rubel, M.A. Hossain, M. Khalid Hossain, K.M. Hossain, A.A. Khatun, M.M. Rahaman, Md. Ferdous Rahman, M.M. Hossain, J. Hossain
Format: Article
Language:English
Published: Elsevier 2022-11-01
Series:Results in Physics
Subjects:
DFT calculations
A-site ordered quadruple perovskites
Elastic and mechanical behaviors
Electronic and optical functions
Thermodynamic characteristics
Phonon dispersion
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379722005915

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http://www.sciencedirect.com/science/article/pii/S2211379722005915

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