Tailoring structural, electronic, optical, and magnetic properties of rare-earth gallates RGaO3 (R = Ho, Er, Tm) via first-principles investigations
DOI:
https://doi.org/10.5488/CMP.29.33702Keywords:
rare-earth gallates, half-metallicity, density functional theory, optoelectronic properties, magnetic moments, spintronic devicesAbstract
Ab initio calculations of cubic RGaO3 (R = Ho, Er, Tm) perovskites were performed using the FP-LAPW method within DFT. Their structural, electronic, magnetic, and optical properties were investigated. The optimized lattice constants range from 3.83 to 3.85 Å. ErGaO3 is semiconducting, whereas HoGaO3 and TmGaO3 show halfmetallic behavior, likely due to spin–orbit coupling near the Fermi level. Optical response of half metallic compounds (HoGaO3,TmGaO3) is strongly governed by their spin polarization electroni 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 robust ferromagnetic character across this series.
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