LAUSR

The structural, electronic, magnetic and optical properties of protactinium oxides (PaO and PaO 2 ) 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 PaO 2 . By choosing the Hubbard U parameter around 4.0 eV, 1.42 eV band gap for PaO 2 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 PaO 2 when increasing U . Finally, the frequency-dependent dielectric functions and optical properties of PaO 2 are performed.