From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Rendiconti Lincei. Scienze Fisiche e Naturali Année : 2020

From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach

Résumé

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.
Fichier principal
Vignette du fichier
12210_2020_931_OnlinePDF.pdf (2.42 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02907958 , version 1 (02-10-2020)

Identifiants

Citer

Michel Rérat, Philippe D’arco, Valentina Lacivita, Fabien Pascale, Roberto Dovesi. From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach. Rendiconti Lincei. Scienze Fisiche e Naturali, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩. ⟨hal-02907958⟩
94 Consultations
200 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More