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

[Display omitted] •A systematic ab-initio study has been carried out on cubic CaPd3B4O12 (B = Ti, V) quadruple perovskite via the DFT method.•Metallic and semiconducting characteristics have been observed for CPVO and CPTO, respectively.•CaPd3B4O12 shows mechanical and thermodynamical stability with...

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Bibliographic Details
Published in:Results in physics 2022-11, Vol.42, p.105977, Article 105977
Main Authors: Rubel, M.H.K., Hossain, M.A., Hossain, M. Khalid, Hossain, K.M., Khatun, A.A., Rahaman, M.M., Ferdous Rahman, Md, Hossain, M.M., Hossain, J.
Format: Article
Language:English
Subjects:
A-site ordered quadruple perovskites
DFT calculations
Elastic and mechanical behaviors
Electronic and optical functions
Phonon dispersion
Thermodynamic characteristics
Thermoelectric properties
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