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First-Principles Phonon Calculations for LA2CUO4

Published online by Cambridge University Press:  28 February 2011

R. E. Cohen ,
W. E. Pickett  and
Henry Krakauer
R. E. Cohen
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C., 20375
W. E. Pickett
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C., 20375
Henry Krakauer
Affiliation:
Department of Physics, College of William and Mary, Williamsburg, VA 23185
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Abstract

Full potential linearized augmented plane wave (LAPW) total energy calculations predict that the breathing mode in La2CuO4 is a high frequency mode, in agreement with experiment and contrary to previously published results. We also find the experimentally observed tilt mode to be unstable within the local density approximation (LDA). Eight other modes were studied, as well as the static structural parameters, and excellent agreement with experiment was found, indicating that LDA gives accurate total energies and static density response for the high temperature superconductors. Our results also suggest that phonons in the high Tc superconductors are not heavily dressed by magnetic or excitonic fluctuations, and thus that the isotope effect observed in the oxide superconductors is probably due to direct involvement of phonons in the superconductivitymechanism.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 171
Copyright
Copyright © Materials Research Society 1989

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