Abstract
The way quantum mechanical ab initio computer codes allow to compute, through perturbation theory (the so-called SC-CP, self-consistent coupled-perturbed scheme), many properties resulting from the interaction of the electric field with a crystalline system is illustrated. The polarizability, which leads to the dielectric tensors as well as to the refractive indices and to the birefringence of materials, is the simplest on this list. Higher order tensors, like the first and second hyperpolarizabilities, can be obtained as well with the CRYSTAL code here used. These properties, resulting from the Taylor expansion of the total energy of the solid as a function of the electric field, belong to a large family of phenomena generated by combining in different ways the frequencies of the fields. Second-harmonic generation (SHG), Pockels effect, intensity-dependent refractive index (IDRI), and other quantities now accessible to experiment can be computed at a relatively low cost and with high accuracy.
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Acknowledgements
Access to the HPC resources of CINES/IDRIS/TGCC obtained thanks to the Grants 2018-[A0040810471] (Fabien Pascale) and 2018-[A0050810537] (Philippe D’Arco) made by GENCI are warmly acknowledged. High-Performance Computing resources were partially provided by the EXPLOR centre hosted by the University de Lorraine. This project has received funding from the ANR (Agence Nationale de la Recherche)–FOIST (project number 18-CE24-0030-03). Part of this work was granted access to the HPC resources of [CCRT/CINES/IDRIS] under the allocation 2018–2019 and 2019–2020 [A0040807031] made by GENCI (Grand Equipement National de Calcul Intensif). We also acknowledge the Direction du Numérique de l’Université de Pau et des Pays de l’Adour for the computing facilities provided.
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This paper is the peer-reviewed version of a contribution presented at the Conference on Anisotropic Properties of Matter, organized by Giovanni Ferraris and held at Accademia Nazionale dei Lincei in Rome, October 16–17, 2019.
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Rérat, M., D’Arco, P., Lacivita, V. et al. From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach. Rend. Fis. Acc. Lincei 31, 835–851 (2020). https://doi.org/10.1007/s12210-020-00931-9
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DOI: https://doi.org/10.1007/s12210-020-00931-9