金属和半金属红外振动光谱的第一性原理理论：在石墨中的应用
First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
摘要：
在含时密度泛函微扰理论的框架下，我们发展了一种从头计算方法来模拟金属体系的红外振动响应。通过引入一个广义的频率相关玻恩有效电荷张量，我们证明了金属反射率中的声子峰总是可以用Fano函数来描述，其形状由频率相关有效电荷和电子介电张量的复杂性质决定.石墨的红外振动特性，选择作为一个代表性的测试案例，基准我们的方法，被发现准确地再现。我们的方法提供了一个第一原理方案的预测和理解的红外反射光谱的金属，这可能是为数不多的可用工具的调查这些材料时，受到极高的压力条件。
英文摘要：
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By introducing a generalized frequency-dependent Born effective charge tensor, we show that phonon peaks in the reflectivity of metals can be always described by a Fano function, whose shape is determined by the complex nature of the frequency-dependent effective charges and electronic dielectric tensor. The IR vibrational properties of graphite, chosen as a representative test case to benchmark our method, are found to be accurately reproduced. Our approach offers a first-principle scheme for the prediction and understanding of IR reflectance spectra of metals, that may represent one of the few available tools of investigation of these materials when subjected to extremely high-pressure conditions.
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