Electron localization in the series of actinide metals. The cases of -Pu and Es

Abstract

Ground-state properties of the whole series of actinide metals available to make bulk measurements, i.e. from Ra to Es, are investigated by means of total-energy calculations in the local density approximation (LDA) using a fully relativistic muffin-tin orbital band structure method. With experimental equilibrium volumes, quite good agreement is obtained from Ra to -Pu with the usual LDA scheme and from Am to Cf with unhybridized 5f electron states calculations; an excellent agreement is found for Es with unhybridized 5f and 6d electron states calculations and for the -Pu phase with unhybridized electron states calculations. Therefore it has been possible to take account of the partial localizations of electrons which yield the gap between the densities of -Pu, -Pu, Am and Es.