Hostname: page-component-cd9895bd7-dzt6s Total loading time: 0 Render date: 2024-12-27T02:00:37.544Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 117
Copyright
Copyright © Materials Research Society 1986

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES AND FOOTNOTES

1. Williams, A. R., Kubler, J., and Gelatt, C. D. Jr, Phys. Rev. B 19, 6094 (1979).CrossRefGoogle Scholar
2. von Barth, U. and Hedin, L., J. Phys. C5, 1629 (1972); J. F. Janak, Solid State Commun. 25 53 (1978).Google Scholar
3. Williams, A. R., Moruzzi, V. L., Kubler, J. and Schwarz, K. Bull. Am. Phys. Soc. 29, 278 (1984); K. Schwarz and P. Mohn, J. Phys. F: Met. Phys. 14, L129(1984).Google Scholar
4. Wohlfarth, E. P. and Rhodes, P., Phil. Mag. 7, 1817 (1962); M. Shimizu, J. Physique 43, 155 (1982)). The curves of Fig. 2 are obtained from the energy points of Fig. 1 by fitting with a Landau expansion (powers of rWS 2 to rWS 8); the curves are not quantitatively accurate because the Landau expansion does not fit well.CrossRefGoogle Scholar
5. Dederichs, P. H., BlUgel, S., Zeller, R., and Akai, H., Phys. Rev. Lett. 53, 2512 (1984).CrossRefGoogle Scholar
6. The rWS value for p=0 is at the minimum of the E(rWS) curve along the phase lines(pl), as given in Figs. 4 and 5, since (∂E/∂M)v=0 on the phase line and (dE/dV)pl = (∂E/∂V)M+ (∂E/∂M)v(dM/dV)pl=−p.Google Scholar
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
8. Bagayoko, D. and Callaway, J., Phys. Rev. B 28, 5419 (1983), show such behavior in M(rWS) curves for fcc and bcc Fe, although calculations like those for fcc Co show that fcc Fe is also multiphased.Google Scholar