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

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Abstract

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.

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Acknowledgements

This project was supported by the National Natural Science Foundation of China (NO. 21771167).

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    T Liu, S C Li & T Gao

  2. School of Electronic and Communication Engineering, Guiyang University, Guiyang, 550005, China

    T Liu

  3. Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 9072-35, Jiangyou, 621908, China

    B Y Ao

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  1. T Liu
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  2. S C Li
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  3. T Gao
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  4. B Y Ao
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Correspondence to T Gao or B Y Ao.

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Liu, T., Li, S.C., Gao, T. et al. Structural, electronic, magnetic and optical properties of protactinium oxides from density functional theory. Indian J Phys 94, 53–60 (2020). https://doi.org/10.1007/s12648-019-01457-z

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