1ST-PRINCIPLES REAL-SPACE LINEAR-MUFFIN-TIN-ORBITAL CALCULATIONS OF 3D IMPURITIES IN CU

We have recently developed a scheme, based on the linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA) and the recursion method, which allows us to perform first-principles, spin-polarized, density-functional electronic-structure calculations in real space. Here we use the real-space linear-muffin-tin-orbital (RS-LMTO-ASA) approach to study the behavior of 3d impurities (V,Cr,Mn,Fe) in a Cu host. We obtain the local density of states, the charge transfers, and local magnetic moments of the impurity and four adjacent shells of Cu atoms. Even though the procedures are quite different, our results for 3d impurities in Cu agree very well with those obtained using the well-established ab initio Korringa-Kohn-Sham Green's-function formalism. The RS-LMTO-ASA method does not require symmetry and can be used, with no extra effort, to study interstitial impurities and local disturbances in hosts with hcp or more complex structures. It can also be applied in the presence of lattice relaxation.