Phonon spectrum, thermal expansion and heat capacity of UO$_2$ from first-principles

We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon frequencies within a density functional framework for the electro...

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Hauptverfasser:	Yun, Younsuk, Legut, Dominik, Oppeneer, Peter M
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Materials Science
Online-Zugang:	Volltext bestellen
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