Anharmonic Effects Related to the Apical Oxygen Vibration in YBa2Cu3O7 by LAPW Calculations
DOI: 10.1007/978-3-642-78805-5_26
关键词: Lattice (order) 、 Eigenvalues and eigenvectors 、 Phonon 、 Condensed matter physics 、 Vibration 、 Anharmonicity 、 Oxygen 、 Chemistry
摘要: We have calculated the lattice dynamical potential of apical oxygen in YBa2Cu3O7 by frozen phonon calculations using full LAPW method. Even for large displacements there is no evidence a double well, but we find to be anharmonic with relevant third order term up 1000 K. Eigenstates are given and temperature dependence corresponding frequency estimated.
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