Electronic structure of cerium in the self-interaction-corrected local-spin-density approximation

A scheme for performing electronic-structure calculations using self-interaction corrections within the local-spin-density approximation to density-functional theory is discussed. A practical implementation based on the tight-binding representation of the linear muffin-tin orbital method is presented and applied to cerium metal. The two face-centered-cubic phases of cerium are well accounted for by this approach. Two competing local minima of the total-energy functional are found. In one of these minima the f electrons are described as itinerant, i. e. , they contribute significantly to the bonding, as is appropriate for the low-volume phase. In the second minimum the f electrons are localized and nonbonding, as observed for the phase. With a simple thermodynamic extension the phase transition may be discussed, including the occurrence of a critical point in the phase diagram. 1996 The American Physical Society.