Structural, electronic, magnetic and optical properties of protactinium oxides from density functional theory

The structural, electronic, magnetic and optical properties of protactinium oxides (PaO and PaO2) have been studied within the framework of all-electron full potential linear augmented plane wave method of density functional theory. We apply the local spin density approximation/Perdew–Burke–Ernzerhof generalized gradient approximation (LSDA/PBE) + U with spin–orbit coupling (SOC) formalism to these compounds and compare them with the calculations of Obodo et al. (J Phys Condens Matter 25: 145603, 2013). Whereas a good agreement is obtained for PaO, our PBE and PBE + U (SOC) results differ from this study in the case antiferromagnetic (AFM) of PaO2. By choosing the Hubbard U parameter around 4.0 eV, 1.42 eV band gap for PaO2 is in good agreement with Prodan et al. (Phys. Rev. B 76: 033101, 2007). In particular, our simulations performed at PBE + U and PBE + U (SOC) levels both describe an increase in the band gap for PaO2 when increasing U. Finally, the frequency-dependent dielectric functions and optical properties of PaO2 are performed.