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Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations
Shanxi University, Institute of Theoretical Physics; Shanxi University, Department of Physics; Chinese Academy of Sciences (CAS), Institute of High Energy Physics; Dongguan Neutron Science Center.
Shanxi University, Institute of Theoretical Physics; Shanxi University, Department of Physics.
Dongguan Neutron Science Center; Chinese Academy of Sciences, Institute of Physics, Beijing National Laboratory for Condensed Matter Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 23, article id 235137Article in journal (Refereed) Published
Abstract [en]

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other AO2 (A=U, Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300–1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other AO2.

Place, publisher, year, edition, pages
2017. Vol. 96, no 23, article id 235137
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-339763DOI: 10.1103/PhysRevB.96.235137ISI: 000418615900002OAI: oai:DiVA.org:uu-339763DiVA, id: diva2:1179938
Funder
Knut and Alice Wallenberg Foundation, 2013.0020; 2012.0031
Available from: 2018-02-02 Created: 2018-02-02 Last updated: 2018-02-02Bibliographically approved

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Eriksson, Olle

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