Volume 112, Number 1, October 2015
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||26 October 2015|
Origin of f-orbital-bonding insensitivity to spin-orbit coupling in UO2
1 Department of Chemistry, Pohang University of Science and Technology - Pohang 790-784, Korea
2 Division of Advanced Nuclear Engineering, Pohang University of Science and Technology - Pohang 790-784, Korea
3 Department of Mechanical Engineering, University of Michigan - Ann Arbor, MI 48109, USA
4 Department of Physics, Pohang University of Science and Technology - Pohang 790-784, Korea
Received: 17 August 2015
Accepted: 4 October 2015
The origin of negligible spin-orbit coupling effects on the ground-state properties of UO2 is examined using the LDA+DMFT and the LSDA+U methods. Although the previous theoretical results neglecting the spin-orbit coupling (SOC) are in reasonable agreement with experiments, this insensitivity has not been investigated. Via the charge density distribution, we show that the SOC does not affect the U-O bonding states which are directly related to the bonding properties (e.g., lattice constant, bulk modulus, and oxidation/reduction energies).
PACS: 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.70.Ej – Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2015
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