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First-principles calculations of polarons in actinide dioxide

Nakamura, Hiroki ; Machida, Masahiko 

In developing safer and more efficient nuclear fuels, it is crucial to understand their physical properties of oxide fuels using numerical simulations. In the range of high temperature, polarons is expected to play an important role on the thermal properties of oxide fuels. In this paper, we evaluate polaron state in actinide dioxide using first-principles calculations.



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