利用第一原理计算铝声子的光谱(英文)

Phonon Spectra of Aluminum Using First-principles Calculations

利用线性响应方法结合新的相对论解析Hartwigsen-Goedecker-Hutter赝势和Troullier-Martins赝势,计算了铝的声子光谱和声子态密度.研究表明,理论计算结果和有效的实验值吻合较好.由两种不同赝势的计算结果表明,在高频区内应该考虑相对论效应.

The phonon spectra and phonon density of states of Aluminum are calculated from firstprinciples using the linear response method in conjunction with the new relativistic analytic pseudopotential of Hartwigsen-Goedecker-Hutter scheme and pseudopotential of Troullier-Martins scheme. It is found that the calculated results are in good agreement with the available experimental data. Comparison of results of two pseudopotential types is shown that the relativistic effect must be taken into account in high frequencies zone.