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Physical Review B (Condensed Matter and Materials Physics) -- August 15,
1999 -- Volume 60, Issue 7, pp. 4397-4400

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Total energy of trigonal and tetragonal cobalt

     S. Fox and H. J. F. Jansen
     Department of Physics, Oregon State University, Corvallis, Oregon
     97331

(Received 5 October 1998)

The electronic structures of bulk trigonal, tetragonal, and hcp cobalt are
calculated from first principles using density-functional theory. The
results are used to predict lattice spacings, magnetic moments, and elastic
properties. Attention is focused on the bcc and fcc structures, which are
special cases of both the trigonal and tetragonal structures. An energy
minimum is found around the fcc structure with properties in agreement with
previous calculations and experiments. The bcc structure does not
correspond to an energy minimum, and is therefore not a stable structure,
with respect to tetragonal distortions. Our extensive calculations confirm
the results of previous, more limited, density-functional calculations and
are in contrast with experimental results that found metastable bcc cobalt
thin films. ©1999 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v60/p4397
PACS: 62.20.Dc, 75.50.Cc, 75.20.En        Additional Information

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