First principles calculation of localization of 5f electrons in bulk alpha-plutonium

Full-potential linearized augmented plane-wave calculations indicate that the antiferromagnetic states including spin-orbit coupling effect is the ground state of bulk alpha-Pu with the atomic volume of 128.9 a.u.(3) and bulk modulus of 58.8 GPa, which are in good agreements with experimental values in the literature. Density of states shows that the majority of 5f electrons of bulk alpha-Pu are above the Fermi level, which is different from our previous result that the 5f electrons of bulk delta-Pu are mainly located below the Fermi level. It implies that 5f electrons of bulk alpha-Pu might be probably on the delocalized side of the localization-delocalization transition.