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- W59952306 abstract "ABSTRACT The general potential linearized augmented plane wave (LAPW) method is used to determine the structural and vibrational properties of La2CuO4 within the framework of the LDA. The theoretically determined volume and c/a ratio are in excellent agreement with experiment. We find that the oxygen in plane breathing mode is stable, in agreement with experiment and contrary to previously published results. The observed tilt mode is predicted to be unstable, with a minimum at about the experimental distortion. Thus the tilt is not due to many-body interactions not present in LDA, as had been suggested earlier. Several X-point displacements have been studied, which allows us to identify the frequencies and eigenvectors of all modes coupled to the pure breathing mode. Several zone center modes are also calculated and found to be in very good agreement with experiment. The calculated normal state transport properties are found to be extremely anisotropic and generally in good agreement with single crystal data. This supports the view that normal Fermi-liquid behavior describes the ground state above Tc, a picture that has been discounted by some. These results demonstrate that the LDA is an excellent starting point for describing the ground state of the high temperature superconductors." @default.
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- W59952306 date "1989-01-01" @default.
- W59952306 modified "2023-09-27" @default.
- W59952306 title "LOCAL DENSITY APPROXIMATION (LDA) STUDY OF HIGH Tc SUPERCONDUCTORS: FIRST PRINCIPLES CALCULATIONS OF LATTICE STATICS, LATTICE DYNAMICS, AND NORMAL STATE TRANSPORT PROPERTIES OF La2CuO4" @default.
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- W59952306 doi "https://doi.org/10.1016/b978-0-08-037542-7.50008-9" @default.
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