Work

First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites

Year: 2022

Type: article

Abstract: A comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigated for their ground states under the same computational parameters. The computed lattice parameters in the ground state agreed with other theoretical studies. Elastic moduli, ductility or brittleness, elastic anisotropy, mechanical stability, and stiffness of solid materials are studied. Enthalpy (H), entropy (S), and free energy (F) were reported from the vibrational properties of the materials. The temperature-dependent heat capacity and Debye temperature are investigated. The electronic band structure as a function of energy, of different perovskite structures at the ground state, is also studied. From this study, the ABO3 perovskite has emerged as the most promising material for applications in optoelectronics, photonics, and mechanical and thermoelectric devices.

Source: AIP Advances

DOI: 10.1063/5.0104191

Authors: Mehedi Hasan, Sharifa Nasrin, M. Nazrul Islam, A. K. M. Akther Hossain

Institutions: Bangladesh University of Engineering and Technology, City University, University of Dhaka, Directorate of Secondary and Higher Education, Ministry of Education, Bangladesh Army International University of Science and Technology

Language: English

Topic: Ferroelectric and Piezoelectric Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,350

OpenAlex ID: W4293567166

FWCI: 5.463

Cites: 45

Cited by: 109

Related to: 10