Raman scattering in YBa2Cu3O7:: A comprehensive theoretical study in comparison with experiments -: art. no. 064501
Raman scattering in YBa2Cu3O7:: A comprehensive theoretical study in comparison with experiments -: art. no. 064501
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DOI：
10.1103/physrevb.65.064501
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发表时间：
2002-02-01
影响因子：
3.7
通讯作者：
Mayer, M
中科院分区：
文献类型：
--
作者：
Ambrosch-Draxl, C;Auer, H;Mayer, M
采用基于密度泛函理论的第一性原理线性缀加平面波方法研究了YBa_2Cu_3O_7晶体的所有喇曼激活声子模.计算的频率以及拉曼散射强度与测量的拉曼光谱非常一致。研究了同位素位置选择性取代对拉曼光谱的影响。这种取代不仅使声子频率发生移动，而且使散射强度发生剧烈变化。
All Raman-active phonon modes of YBa2Cu3O7 are investigated by first-principles linearized augmented plane-wave calculations based on density-functional theory for a fully optimized crystal structure. The calculated frequencies as well as the Raman scattering intensities are in excellent agreement with measured Raman spectra. The effect of site-selective isotope substitution on the Raman spectra is investigated. The substitution not only shifts the phonon frequencies, but also leads to dramatic chances in the scattering intensities.