Open AccessЭлектронные состояния наноструктурированных систем: титан и диоксид циркония
Author(s) -
В.Г. Заводинский
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.10.46509.076
Subject(s) - materials science , density of states , cubic zirconia , fermi level , ionic bonding , band gap , titanium , density functional theory , saturation (graph theory) , condensed matter physics , nanotechnology , electron , ceramic , ion , computational chemistry , optoelectronics , chemistry , composite material , metallurgy , physics , organic chemistry , mathematics , quantum mechanics , combinatorics
The density functional method with pseudopotentials are used to study the electron states of nanoparticles and nanostructured systems: chains, films, and three-dimensional nanosystems of titanium and zirconia. It is shown that all studied titanium nanosystems have the density of electronic states (DES) of the metallic type, but zirconia nanosystem demonstrates a dielectric energy gap in the vicinity of the Fermi level. The density of states of nanostructured titanium is close in shape to DES of the single crystal but has a smoother shape due to disordering of the atomic arrangement. The forbidden band width of the nanostructured zirconia is smaller as compared to the corresponding width in crystalline ZrO_2, supposedly because of incomplete saturation of ionic bonds.