Abstract
Abstract We present first-principles calculations of forces and lattice relaxations in bcc Fe. In particular, relaxations around 3d, 4d and 5d transition metal impurities are calculated. The calculations are based on a full-potential Korringa-Kohn- Rostoker Green's function method for defects and employ the local spin density approximation for the exchange and correlation effects. The non- spherical parts of the potential and the charge density are treated correctly, while the forces are calculated by an ionic version of the Hellmann-Feynman theorem. Lattice statics methods are used to describe the longer ranged relaxations. The results are compared with lattice parameter measurements for the volume changes. Because of the correct treatment of the sharp shape of the Wigner-Seitz cell, the angular momentum expansion coefficients of the cell potential have discontinuities in the first derivative, which cause some complications when solving the radial equations. An effective method to get around these discontinuities is introduced.
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