Unveiling the structural, electronic, magnetic, and optical response of BaTiO3-X (Sm/Au/Hf) materials for advanced energy applications

M. Junaid Iqbal Khan (), Asif Rasheed, M. Yousaf, Imran Taj, Asifa Iqbal and Javed Ahmad
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M. Junaid Iqbal Khan: Bahauddin Zakariya University
Asif Rasheed: Bahauddin Zakariya University
M. Yousaf: Bahauddin Zakariya University
Imran Taj: Bahauddin Zakariya University
Asifa Iqbal: Bahauddin Zakariya University
Javed Ahmad: Bahauddin Zakariya University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-10

Abstract: Abstract 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00957-8

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