https://doi.org/10.1140/epjb/s10051-025-00957-8
Regular Article - Mesoscopic and Nanoscale Systems
Unveiling the structural, electronic, magnetic, and optical response of BaTiO3-X (Sm/Au/Hf) materials for advanced energy applications
1
Laboratory of Theoretical and Experimental Physics (LTEP), Institute of Physics (IoP), Bahauddin Zakariya University, 60800, Multan, Pakistan
2
School of Materials Science, Engineering and Advanced Research, Institute of Multidisciplinary Science, Beijing Institute of Technology (BIT), Beijing, China
a
drjunaid.iqbalkhan@bzu.edu.pk
Received:
26
February
2025
Accepted:
10
May
2025
Published online:
27
May
2025
This paper presents the first principle investigations of the structural, electronic, magnetic, and optical response of BaTiO3, Sm@BaTiO3, Au@BaTiO3, and Hf@BaTiO3 materials. The computations are performed using Wien2k code where PBE-GGA approximation is used. Spin-polarized density of states revealed magnetic character of Sm/Au/ and Hf-doped BaTiO3 with considerable p–d hybridization. Theoretical results of this research indicate modification of the optical properties in the energy range from 0 to 8 eV. Optical spectra revealed that doped materials are significantly absorbent and show more productive response in the UV region. Conductivity is substantially enhanced, whereas Sm@BaTiO3 shows superior conductivity compared with other proposed materials. Electronic and optical results of current research reveal potential uses of proposed materials likely to suggest in the field of photorefractive, sensing, spintronics, and optoelectronic devices.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
