Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Bernard Kirtman (1) , Lorenzo Maschio (2) , Michel Rérat (3) , Michael Springborg

1 Department of Chemistry and Biochemistry
2 Dipartimento di chimica (IFM)
3 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The ab initio treatment of external field response in crystalline solids poses particular challenges, since the operator representing the external field must be reformulated so to be consistent with periodic boundary conditions. In this chapter, we review our recent work to formulate implementable working equations for polarizability and hyperpolarizabilities in solids, in the framework of a local (gaussian) basis set. This includes the combination of electric field response with geometrical distorsion, i.e. infrared and Raman intensities, as well as piezoelectricity. In addition, we outline a pathway for including magnetic fields in a consistent way, and speculate on future possible developments.

Mots clés: Density functional theory; Periodic systems; Coupled-perturbed; Ab initio

Domaines: Chimie; Chimie théorique et/ou physique

Bernard Kirtman, Lorenzo Maschio, Michel Rérat, Michael Springborg. Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields. Wójcik M., Nakatsuji H., Kirtman B., Ozaki Y. Frontiers of Quantum Chemistry, Springer Singapore, pp.87-115, 2018, 978-981-10-5651-2. ⟨10.1007/978-981-10-5651-2_5⟩. ⟨hal-01951378⟩