Authors Referees APS Members |
January 2008, to be published in Physical Review B1
Lattice dynamics of $\alpha$ uranium
The lattice dynamics of $\alpha$-uranium have been known for almost 30 years, but until now no theory has been able to successfully reproduce these experimental data. In this paper we present the first \textit{ab-initio} phonon spectrum of $\alpha$-U. We compare the 0 K calculated spectrum with the neutron-scattering data obtained at room temperature and pay particular attention to its anomalies. We then predict the behavior of lattice dynamics of uranium as a function of pressure. Using interatomic force constants derived from our calculations we confirm that a charge density wave state is formed at low temperature in uranium metal. © 2008 The American Physical Society.
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