Abstract
The structural and dynamical properties of crystalline BaO were investigated by means of an isoenthalpic-isobaric molecular dynamics simulation, based on an effective interaction potential consisting of an effective pair potential that represents atomic-size effects, charge-charge, charge-dipole, and dipole-dipole interactions. The pair distribution function, coordination number, and bond-angle distribution were obtained and compared with available experimental data. The effect of temperature and hydrostatic pressure on the structural and dynamical properties such as volume change, structural phase transitions, vibrational density of states, phonon anharmonicity, dynamical Debye-Waller factor, and thermal expansion coefficient are correctly described, in good agreement with the experimental values, when available.
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