Open AccessЭлектронная структура и ее дифференциальные характеристики для кристаллов OR-AgInS-=SUB=-2-=/SUB=- и TiO-=SUB=-2-=/SUB=-
Author(s) -
А.Б. Гордиенко,
Д.И. Филиппов
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.05.45777.325
Subject(s) - brillouin zone , orthorhombic crystal system , band gap , rutile , electronic structure , materials science , atomic orbital , electron , electronic band structure , density functional theory , sulfide , indium , molecular physics , atomic physics , computational chemistry , chemistry , condensed matter physics , crystallography , physics , crystal structure , quantum mechanics , optoelectronics , organic chemistry , metallurgy
The electronic structures of orthorhombic silver–indium sulfide and rutile titanium oxide were calculated within the framework of density functional theory using the basis of numerical pseudoatomic orbitals in the LDA and GGA approximations. The features of their electron energy spectra and the character of chemical bonds were considered. The comparative analysis of obtained bandgap widths and effective masses determined for heavy electrons and holes in the Brillouin zone center on the basis of analytical derivatives of one-electron energies was performed.