Vacancy-induced magnetic states in TiO2 surfaces

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F23%3A00573489" target="_blank" >RIV/68081723:_____/23:00573489 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/23:00131238

Result on the web

<a href="https://pubs.aip.org/aip/jap/article-abstract/134/1/013902/2901571/Vacancy-induced-magnetic-states-in-TiO2-surfaces?redirectedFrom=fulltext" target="_blank" >https://pubs.aip.org/aip/jap/article-abstract/134/1/013902/2901571/Vacancy-induced-magnetic-states-in-TiO2-surfaces?redirectedFrom=fulltext</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0155282" target="_blank" >10.1063/5.0155282</a>

Result language

angličtina

Original language name

Vacancy-induced magnetic states in TiO2 surfaces

Original language description

We present a combined experimental and theoretical study of surface-related magnetic states in TiO2. Our experiments on nano-sized thinnfilms of pure TiO2 have suggested that the observed room-temperature magnetism originates from defects, in particular, from the surfacenof thin films as well as from point defects, such as oxygen vacancies located mainly at the surface. Clarifying this phenomenon is verynimportant for harnessing magnetic properties of pristine TiO2 films in future spintronic applications but a detailed experimental investiga tion is very demanding. Therefore, quantum-mechanical density functional theory calculations were performed for (i) bulk anatase TiO2,n(ii) bulk-like TiO2-terminated vacancy-free (001) surfaces, (iii) vacancy-containing TiO-terminated (001) surfaces, (iv) TiO0:75-terminatedn(001) surfaces with additional 25% surface oxygen vacancies, as well as (v) oxygen-terminated (001)-surfaces. Our fixed-spin-moment calcu lations identified both the bulk and the bulk-like terminated vacancy-free TiO2-terminated (001) surfaces as non-magnetic. In contrast,noxygen vacancies in the case of TiO-terminated and TiO0:75-terminated (001) surfaces lead to ferromagnetic and rather complex ferrimag netic states, respectively. The spin-polarized atoms are the Ti atoms (due to the d-states) located in the surface and sub-surface atomicnplanes. Last, the O-terminated surfaces are also magnetic due to the surface and sub-surface oxygen atoms and sub-surface Ti atomsn(but their surface energy is high).

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Applied Physics

ISSN

0021-8979

e-ISSN

1089-7550

Volume of the periodical

134

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

013902

UT code for WoS article

001025219600006

EID of the result in the Scopus database

2-s2.0-85164776713