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Origin of f-orbital-bonding insensitivity to spin-orbit coupling in UO2

Title
Origin of f-orbital-bonding insensitivity to spin-orbit coupling in UO2
Authors
Bo Gyu JangSeung Ill HyunKim, MHMassoud KavianyShim, JH
Date Issued
Oct-2015
Publisher
EPL ASSOCIATION
Abstract
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. Vi/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). Copyright (C) EPLA, 2015
URI
http://oasis.postech.ac.kr/handle/2014.oak/29937
ISSN
0295-5075
Article Type
Article
Citation
Europhysics Letters, vol. 112, no. 1, page. 17012.1 - 17012.6, 2015-10
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심지훈SHIM, JI HOON
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