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引用次数: 0
摘要
我们计算了立方钙钛矿ATiO3 (A = Ca, Sr, Ba, Pb)的激发光谱。计算是在时变密度泛函理论下进行的，包括局域场效应。理论计算表明，钙钛矿在12 eV左右具有等离子体模式，这在实验中没有观察到。
We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.
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