Электронные состояния наноструктурированных систем: титан и диоксид циркония | Zendy

В.Г. Заводинский | Zendy

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Электронные состояния наноструктурированных систем: титан и диоксид циркония

Author(s) -

В.Г. Заводинский

Publication year - 2018

Publication title -

физика твердого тела

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.

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