Abstract
Within the self-consistent linear muffin tin orbitals (LMTO)—Green's function method using the atomic sphere approximation (ASA) and the local spin density approximation (LSDA) for the exchange correlation potential we obtain the charge and spin distribution around one Fe impurity dissolved in hexagonal close-packed (hcp) matrices (Sc, Y, Ti, Zr). In agreement with recent experimental results, we find a magnetic state for the iron impurity in each dilute alloy. The relaxation effects around the defect are studied in the four alloys using a fast numerical self-consistent procedure and we show that, in opposition to the case of an iron atom dissolved in ruthenium, the local magnetovolume effects around the impurity do not destroy its magnetic moment.
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