Detailed Information on Publication Record
2023
Vacancy-induced magnetism in TiO2 thin films
FRIÁK, Martin, Kristýna GAZDOVÁ, Quynh Nhu Thi TRAN, Mojmír MEDUŇA, Jana PAVLŮ et. al.Basic information
Original name
Vacancy-induced magnetism in TiO2 thin films
Authors
FRIÁK, Martin (203 Czech Republic, guarantor, belonging to the institution), Kristýna GAZDOVÁ (203 Czech Republic, belonging to the institution), Quynh Nhu Thi TRAN (704 Viet Nam, belonging to the institution), Mojmír MEDUŇA (203 Czech Republic), Jana PAVLŮ (203 Czech Republic, belonging to the institution), Dominik MUNZAR (203 Czech Republic, belonging to the institution) and Hoa Hong NGUYEN (250 France, belonging to the institution)
Edition
NANOCON, 2023
Other information
Language
English
Type of outcome
Konferenční abstrakt
Field of Study
10403 Physical chemistry
Country of publisher
Czech Republic
Confidentiality degree
není předmětem státního či obchodního tajemství
RIV identification code
RIV/00216224:14310/23:00133889
Organization unit
Faculty of Science
Keywords in English
Density functional theory; Quantum mechanical calculations; Spintronics; TiO2; Ferromagnetism; Crystallographic defects;
Změněno: 24/3/2024 23:37, doc. Mgr. Jana Pavlů, Ph.D.
Abstract
V originále
We present a combined experimental and theoretical study of surface-related magnetic states in TiO2. Our experiments performed on nano-sized thin films of pure TiO2 have suggested that the observed room-temperature magnetism originates from defects, particularly from the surface of thin films as well as from point defects, such as vacancies located mainly at the surface. To clarify this phenomenon, we performed quantum-mechanical density functional theory (DFT) calculations. Our fixed-spin-moment calculations identified both the bulk and the bulk-like TiO2-terminated vacancy-free (001) surfaces as non-magnetic. In contrast, oxygen vacancies in the TiO-terminated and TiO0.75-terminated (001) surfaces led to ferromagnetic and rather complex ferrimagnetic states, respectively. The spin-polarized atoms are the Ti atoms (due to the d-states) located in the surface and sub-surface atomic planes. Finally, the O-terminated surfaces are also magnetic due to the surface and sub-surface oxygen atoms and sub-surface Ti atoms (however, their surface energy is high). For further details, see Friák et al., Journal of Applied Physics 134, 013902 (2023), DOI: 10.1063/5.0155282.
Links
| GA22-21547S, research and development project |
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| MUNI/A/1298/2022, interní kód MU |
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