Profiles of oxygen and titanium point defects in ferromagnetic TiO2 films

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F24%3A00584888" target="_blank" >RIV/68081723:_____/24:00584888 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/24:00135763

Result on the web

<a href="https://iopscience.iop.org/article/10.1088/1361-6463/ad3767" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-6463/ad3767</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6463/ad3767" target="_blank" >10.1088/1361-6463/ad3767</a>

Result language

angličtina

Original language name

Profiles of oxygen and titanium point defects in ferromagnetic TiO2 films

Original language description

Experimentally it is shown that without any oxygen manipulation for TiO2, a strong roomntemperature ferromagnetism could be expected only in ultra-thin films, with the ideal thicknessnbelow 100 nm. Both bulks and nano-powders of TiO2 are diamagnetic, indicating that thensurface and its nano-sublayers play very important roles in tailoring the magnetic properties innthis type of compound. To shed a new light on the defect-related magnetism in the typical casenof anatase TiO2 surfaces, we have performed a series of quantum-mechanical calculations fornTiO2 slabs containing Ti or O vacancies in different distances from the (001) surface. Thenlowest formation energies were obtained for the Ti vacancies in the first sub-surface layer andnthe O vacancies within the surface. The computed magnetic states reflect complicated structuralnrelaxations of atoms influenced by both the surface and vacant atomic positions. O atoms cannotncontribute much to magnetic moment when Ti vacancies are isolated and far from the surface.nTi vacancies in TiO2 are only metastable. The formation energy of Ti interstitials is lower thannfor Ti vacancies since high-temperature annealing, especially with a lot of O2 available thatnwould fill up O-related defects, and as a result, eliminate most of Ti vacancies. Lowerntemperatures, less O2, and shorter exposure times may enable not only partial elimination of Tinvacancies but also can facilitate their diffusion into different states of aggregations. In thenferromagnetic films (i.e. thin films below 100 nm), it looks like that the O atoms are locatedncloser to the Ti vacancies.

Czech name

—

Czech description

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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

2024

Confidentiality

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

Name of the periodical

Journal of Physics D-Applied Physics

ISSN

0022-3727

e-ISSN

1361-6463

Volume of the periodical

57

Issue of the periodical within the volume

26

Country of publishing house

GB - UNITED KINGDOM

Number of pages

8

Pages from-to

265302

UT code for WoS article

001196338000001

EID of the result in the Scopus database

2-s2.0-85189824930