https://doi.org/10.1140/epjp/s13360-024-05380-z
Regular Article
DFT analysis of electronic, magnetic and elastic behavior in SmMnO3
1
Department of Physics, An-Najah National University, Nablus, Palestine
2
Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, P. O. Box 1014, Rabat, Morocco
3
School of Chemical Engineering, Yeungnam University, 38541, Gyeongsan, Republic of Korea
4
Middle East University, 11831, Amman, Jordan
5
Applied Science Research Center, Applied Science Private University, Amman, Jordan
e
mabujafar@najah.edu
h
chaitanyaraorane22@ynu.ac.kr
Received:
4
April
2024
Accepted:
19
June
2024
Published online:
4
July
2024
The integrated exploration of electronic, magnetic and elastic properties in cubic and orthorhombic phases provides a holistic characterization of the rare-earth perovskite compound, SmMnO3. Through a comprehensive DFT study, this research explores the electronic, magnetic and elastic behaviors of the material in different phases. Using GGA-PBE and mBJ-GGA-PBE methods, the analysis confirms the semi-metallic nature of both structural forms, highlighting their potential applications in spintronics and magnetic devices.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. 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.
