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Electronic and magnetic properties of manganese impurities in aluminum

1987; American Physical Society; Volume: 36; Issue: 17 Linguagem: Inglês

10.1103/physrevb.36.9263

1095-3795

Diola Bagayoko, N. E. Brener, D. G. Kanhere, J. Callaway,

Magnetic properties of thin films

We studied the electronic structure of manganese impurities in a fcc aluminum matrix by means of calculations for a free ${\mathrm{MnAl}}_{18}$ cluster. Our ab initio self-consistent computations employed the Rajagopal-Singhal-Kimball local-spin-density potential and a symmetrized Gaussian-orbital basis. The local and cluster magnetic moments are, respectively, 1.74${\ensuremath{\mu}}_{B}$ and 1.0${\ensuremath{\mu}}_{B}$. Substantial screening of the Mn moment by opposite polarization of the surrounding Al atoms was found.