Tailoring structural, electronic, optical, and magnetic properties of rare-earth gallates RGaO3 (R = Ho, Er, Tm) via first-principles investigations
Abstract
Ab initio calculations of cubic perovskites RGaO3 (R = Ho, Er, Tm) were performed using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). We investigated their structural, electronic, magnetic, and optical properties in detail. In the optimized configurations, the lattice constants ranged from 3.83 to 3.85 A. The electronic band structures indicate that ErGaO3 is semiconducting, whereas HoGaO3 and TmGaO3 exhibit half-metallic behavior, probably due to the interaction of spin-orbit coupling with the electronic states near the Fermi level. Optical response of half-metallic compounds (HoGaO3,TmGaO3) is strongly governed by their spin polarization electronic structure. The semiconducting spin channel absorbs ultraviolet photons, while metallic or small gap channel interacts with infrared light. This dual behavior enables spin selective optical excitation, relevant for spintronics and optoelectronics applications. These compounds show high surface reflectivity, with TmGaO3 achieving a maximum reflectivity of 69%. Moreover, their optical conductivity mainly occurs at higher energies, indicating suitability for high-energy optoelectronic applications. The calculated magnetic moments suggest a robust ferromagnetic character across this series.
Versions
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BibTeX
@misc{usman2026tailoring,
title = {{Tailoring structural, electronic, optical, and magnetic properties of rare-earth gallates RGaO$_3$ (R = Ho, Er, Tm) via first-principles investigations}},
author = {T. Usman and K. Liaqat and S. Khan and M. Yar Khan and S. Ali Khan},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.23636},
eprint = {2609.23636},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.23636},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Tailoring structural, electronic, optical, and magnetic properties of rare-earth gallates RGaO_3 (R = Ho, Er, Tm) via first-principles investigations
AU - T. Usman
AU - K. Liaqat
AU - S. Khan
AU - M. Yar Khan
AU - S. Ali Khan
PY - 2026
DA - 2026/09/29
PB - arXiv
DO - 10.48550/arxiv.2609.23636
UR - https://arxiv.org/abs/2609.23636
AB - Ab initio calculations of cubic perovskites RGaO_3 (R = Ho, Er, Tm) were performed using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). We investigated their structural, electronic, magnetic, and optical properties in detail. In the optimized configurations, the lattice constants ranged from 3.83 to 3.85 A. The electronic band structures indicate that ErGaO_3 is semiconducting, whereas HoGaO_3 and TmGaO_3 exhibit half-metallic behavior, probably due to the interaction of spin-orbit coupling with the electronic states near the Fermi level. Optical response of half-metallic compounds (HoGaO_3,TmGaO_3) is strongly governed by their spin polarization electronic structure. The semiconducting spin channel absorbs ultraviolet photons, while metallic or small gap channel interacts with infrared light. This dual behavior enables spin selective optical excitation, relevant for spintronics and optoelectronics applications. These compounds show high surface reflectivity, with TmGaO_3 achieving a maximum reflectivity of 69%. Moreover, their optical conductivity mainly occurs at higher energies, indicating suitability for high-energy optoelectronic applications. The calculated magnetic moments suggest a robust ferromagnetic character across this series.
ER -