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Photoelasticity of crystals from theoretical simulations

机译：来自理论模拟的晶体的光弹性

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摘要

An accurate, fully automated, theoretical ab initio scheme is presented for the calculation of elasto-optic constants of crystalline systems of any space group of symmetry. The approach is developed within periodic boundary conditions, exploits both translational and point symmetry, and allows for the use of several one-electron Hamiltonians, such as Hartree-Fock, Kohn-Sham, or hybrids. Generalized-gradient functionals are found to improve the agreement with experiments by a factor of 2 with respect to simple local-density ones, commonly used in the literature so far. The explicit dependence of elasto-optic constants from the electric field frequency can be evaluated as well, thus allowing for a closer comparison with experimental data that usually refer to finite frequencies. The relatively large uncertainty associated with experimental measurements, and the use of an electric field with finite wavelength, make the availability of a predictive theoretical scheme particularly helpful in interpreting the photoelastic response of crystals. The proposed scheme, which has been implemented in the CRYSTAL program, proves numerically stable with regard to its computational parameters and accurate with respect to elasto-optic constants of a set of eight crystals for which consolidated experimental values have been reported.
机译：提出了一种准确的，全自动的，理论上的从头算方案，用于计算任何对称空间组的晶体系统的弹性常数。该方法是在周期性边界条件下开发的，利用平移和点对称性，并允许使用几种单电子哈密顿量，例如Hartree-Fock，Kohn-Sham或杂化。发现到目前为止，相对于简单的局部密度泛函，广义梯度泛函可以将与实验的一致性提高2倍。弹性光常数与电场频率的显式依赖关系也可以得到评估，因此可以与通常指有限频率的实验数据进行更紧密的比较。与实验测量相关的相对较大的不确定性，以及有限波长电场的使用，使得可预测的理论方案的可用性特别有助于解释晶体的光弹性响应。已在CRYSTAL程序中实施的拟议方案证明了其计算参数在数值上是稳定的，并且对于已报道了合并的实验值的一组八个晶体的弹光常数而言是准确的。

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  • 来源
    《Physical review》 |2013年第4期|045121.1-045121.8|共8页
  • 作者

    A. Erba; R. Dovesi;

  • 作者单位

    Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universita di Torino,via Giuria 5, IT-10125 Torino (Italy);

    Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universita di Torino,via Giuria 5, IT-10125 Torino (Italy);

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