Open AccessЭлектронная структура кристаллов Be-IV-P-=SUB=-2-=/SUB=- с решеткой халькопирита
Author(s) -
Ю.М. Басалаев,
А.Б. Гордиенко
Publication year - 2020
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2020.11.50107.136
Subject(s) - charge density , chalcopyrite , crystal structure , valence (chemistry) , density functional theory , dielectric , lattice constant , spectral line , electron , electronic band structure , absorption spectroscopy , lattice (music) , chemistry , valence band , materials science , condensed matter physics , band gap , crystallography , computational chemistry , copper , physics , diffraction , optics , quantum mechanics , optoelectronics , organic chemistry , acoustics
A group of crystalline compounds of the type Be-IV-P2, (IV = C, Si, Ge, Sn) with a chalcopyrite structure has been studied using the density functional theory methods. The equilibrium parameters of the crystal lattice, band structures, spectra of total and partial densities of states, maps of the charge distribution of valence electrons, tensors of dielectric constant and effective charges, and optical absorption spectra are calculated and obtained.