Vacancy-induced magnetic states in TiO2 surfaces

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216224:14310/23:00131238

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Vacancy-induced magnetic states in TiO2 surfaces

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

Vacancy-induced magnetic states in TiO2 surfaces

Popis výsledku anglicky

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).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Applied Physics

ISSN

0021-8979

e-ISSN

1089-7550

Svazek periodika

134

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

013902

Kód UT WoS článku

001025219600006

EID výsledku v databázi Scopus

2-s2.0-85164776713