COMMA
发表于 2025-3-30 10:04:45
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conference
发表于 2025-3-30 13:20:21
Ab-Initio Calculations of the Vibrational Properties and Dynamical Processes in Semiconductor Nanostd the shells of InAs-InP and CdSe-CdS core-shell nanoclusters, which contributes a large blue-shift of the vibrational frequencies. These results lead to a different interpretation of the frequency shifts of recent Raman experiments.
NAG
发表于 2025-3-30 18:58:04
Large-Scale Modeling of Defects in Advanced Oxides: Oxygen Vacancies in BaZrO3 Crystalsory (HF-DFT). It is shown that phonons contribute significantly to the formation energy of the charged oxygen vacancy at high temperatures (. 1 eV at 1000 K), due to the large lattice distortion brought by this defect and thus their neglect would lead to a considerable error.