Structural, electronic, magnetic and optical properties of protactinium oxides from density functional theory
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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.
KeywordsProtactinium oxides Electronic properties Magnetism Optical properties Density functional theory (DFT)
PACS Nos.71.27. + a 71.15.Mb 71.20. − b 71.30. + h
This project was supported by the National Natural Science Foundation of China (NO. 21771167).
- K T Moore and G van der Laan Rev. Modern Phys. 81 235 (2009)Google Scholar
- E Manos, M Kanatzidis and J Ibers (Springer: Dordrecht The Netherlands 2010)Google Scholar
- O K Andersen Phys. Rev. B 12 3060 (1975)Google Scholar
- I E Gas Phys. Rev. B 136 864 (1964)Google Scholar
- P Blaha, K Schwarz, G Madsen, D Kvasnicka and J Luitz An augmented plane wave + local orbitals program for calculating crystal properties 2001)Google Scholar
- J P Perdew, K Burke and M Ernzerhof Phys. Rev. L 77 3865 (1996)Google Scholar
- F Wooten Opt. Prop. Solids 28, 803 (1973)Google Scholar
- J Schoenes Phys. Rep. 63 301 (1980)Google Scholar