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Accurate Tight-Binding Studies of Antiferromagnetic States in La2CuO4

Published online by Cambridge University Press:  28 February 2011

W. E. Pickett  and
D. A. Papaconstantopoulos
W. E. Pickett
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375-5000
D. A. Papaconstantopoulos
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375-5000
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Abstract

An accurate tight-binding parametrization of the electronic structure of La2CuO4 is used to investigate the effects of spin polarization of the Cu ion on the band structure and magnetic moment in the antiferromagnetic state. It is found that when an exchange splitting on the d(x2-y2) orbitals is imposed, a gap in the spectrum is obtained, whereas no gap is found if the splitting is imposed on all of the d orbitals or even on both d(x2 -y2) and d(z2) orbitals. This result suggests large anisotropy of the exchange field on the Cu ion.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 109
Copyright
Copyright © Materials Research Society 1989

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References

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