Abstract
The pressure dependence of crystal structure and vibrational properties of YBa 2 Cu 3 O 7 is investigated by first-principles calculations based on density functional theory. We have determined the optimized geometry for different unit cell volumes by relaxing the atoms to their force-free positions. The tendency of altered bond strength with pressure is consistent with experimental investigations and previous c-axis strain calculations. The pressure effect on the three A 1g phonon frequencies dominated by oxygen vibrations is in very good agreement with experimental investigations showing constant linear pressure coefficients dω/dp over a wide range of pressure values.
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Ambrosch-Draxl, C., Kouba, R. Pressure study of structural properties and phonons in YBa2Cu3 O7 . Journal of Low Temperature Physics 117, 443–447 (1999). https://doi.org/10.1023/A:1022546406362
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DOI: https://doi.org/10.1023/A:1022546406362