Abstract
We present first-principles calculations of the hyperfine fields and magnetic moments of 3d and 4d impurities in cobalt HCP host. The first-principles discrete variational method in the self-consistent charge approximation is employed to obtain the electronic structure in spin-polarized calculations within the framework of the local approximation of the density-functional theory. Good agreement with experimental results is obtained for the calculated hyperfine magnetic fields. In the 3d series, the Cr atom has the largest value for the magnetic moment after Co, and is antiferromagnetically coupled with the surrounding host atoms. For the 4d impurities, the largest moment belongs to Rh, which is coupled in parallely to the host atomic moments.
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