2020
DOI: 10.1016/j.jpcs.2020.109636
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First principles investigation of thermal transport of uranium mononitride

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Cited by 23 publications
(11 citation statements)
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“…We assumed 5f 3 , 6d 1 , 7s 2 for U and 2s 2 , 2p 3 for N as the electronic configurations. The evaluated lattice constants for non-magnetic UN (0.489 nm) and using this setup [5] agreed very well with the experimental value of 0.489 [14].…”
Section: Resultssupporting
confidence: 82%
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“…We assumed 5f 3 , 6d 1 , 7s 2 for U and 2s 2 , 2p 3 for N as the electronic configurations. The evaluated lattice constants for non-magnetic UN (0.489 nm) and using this setup [5] agreed very well with the experimental value of 0.489 [14].…”
Section: Resultssupporting
confidence: 82%
“…Here we adopted for UN the same parameters and norm-conserving pseudopotentials: U.pbesol-n-nc.UPF and N.pbesol-nc.UPF from QE code as in our previous studies [5]. We assumed 5f 3 , 6d 1 , 7s 2 for U and 2s 2 , 2p 3 for N as the electronic configurations.…”
Section: Resultsmentioning
confidence: 99%
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