Abstract:
The the LSDA+U correlated band theory method is applied to investigate the electron correlation effects in δ-Pu. It is shown that the ``around-mean-field´Â´ version of the LSDA+U yields a non-magnetic ground state of δ-Pu, and provides a good agreement with experimental equilibrium volume and bulk modulus. The fact that the non-magnetic character is not due to a mutual cancellation of spin and orbital parts of the moment, but is due to S = 0 and L = 0, is particularly corroborated by very recent neutron scattering experiments [Lashley et al., arXiv:cond-mat/0410634 (2004)]. A comparison between the LSDA+U calculations and the photoelectron spectra is also provided for both δ-Pu bulk and thin films. It is shown that the calculated densities of states allow to explain important features of the photoelectron spectra.