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Hunting Magnetic Phases with Total-Energy Spin-Polarized Band Calculations

Published online by Cambridge University Press:  25 February 2011

P. M. Marcus ,
V. L. Moruzzi  and
K. Schwarz
P. M. Marcus
Affiliation:
IBM Research Center, Yorktown Heights, N.Y. 10598
V. L. Moruzzi
Affiliation:
IBM Research Center, Yorktown Heights, N.Y. 10598
K. Schwarz
Affiliation:
Institut für Technische Elektrochemie, Technische Universität, A-1060 Vienna, Austria
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Abstract

Comments are made on total energy band calculations as tools for exploring properties of solids; the importance of fixed spin moment calculations is noted. Use of energy - magnetisation curves to locate magnetic phases is described. Detailed results for fcc and bcc Co and Ni and phase diagrams on the magnetisation - volume plane exhibit two new phases for each metal and show that ferromagnetic fcc Co and bcc Ni break down at small volumes and make first order transitions to nonmagnetic phases in a metamagnetic volume range.

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References

REFERENCES AND FOOTNOTES

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7. Prinz, G. A., Phys. Rev. Lett. 54, 1051 (1985), describes the growth of this phase; P. M. Marcus and V. L. Moruzzi, Solid State Commun. 55, 971 (1985) show how well the theory given here fits the experimental lattice constant and magnetic moment; V. L. Moruzzi, P. M. Marcus, K. Schwarz and P. Mohn, J. Magn. Magn. Mater. 54–57 (1986) compare fcc and bcc Co over a wide range of lattice constants, which includes the breakdown of fcc Co.CrossRefGoogle Scholar
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