title: Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code.
abstract: The high-frequency dielectric varepsilon and the first nonlinear electric susceptibility chi((2)) tensors of crystalline potassium dihydrogen phosphate (KH(2)PO(4)) are calculated by using the coupled perturbed Hartree-Fock and Kohn-Sham methods as implemented in the CRYSTAL code. The effect of basis sets of increasing size on varepsilon and chi((2)) is explored. Five different levels of theory, namely, local-density approximation, generalized gradient approximation (PBE), hybrids (B3LYP and PBE0), and HF are compared using the experimental and theoretical structures corresponding not only to the tetragonal geometry I4d2 at room temperature but also to the orthorhombic phase Fdd2 at low temperature. Comparison between the two phases and their optical behavior is made. The calculated results for the tetragonal phase are in good agreement with the experimental data.
authors: Dipartimento di Chimica IFM, Università di Torino and Nanostructured Interfaces and Surfaces (NIS) Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy.
authors: Valentina
authors: V
authors: Lacivita
authors: Michel
authors: M
authors: Rérat
authors: Bernard
authors: B
authors: Kirtman
authors: Mauro
authors: M
authors: Ferrero
authors: Roberto
authors: R
authors: Orlando
authors: Roberto
authors: R
authors: Dovesi