Band electronic structure and dielectric functions of (C3N2H5)2SbF5 crystals
Journal Title: Zeszyty Naukowe Wydziału Elektroniki i Informatyki Politechniki Koszalińskiej - Year 2016, Vol 10, Issue
Abstract
Structural and electronic properties of the ferroelastic crystal (C3N2H5)2SbF5 of the molecular type were studied by ab initio methods in the framework of the density functional theory. Band electronic structure, density of electronic states and dielectric functions in the range of valence electrons excitations of the crystal in the monoclinic phase (space group no. 11) have been obtained using the plane waves, ultrasoft pseudopotentials and van-der-Waals corrections. The electronic values obtained are discussed from the viewpoint of the layer-type crystal structure of (C3N2H5)2SbF5.
Authors and Affiliations
Bohdan Andriyevsky, Zbigniew CZAPLA
Keywords
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