Vacancy-induced magnetic states in TiO2 surfaces

J 2023

Vacancy-induced magnetic states in TiO2 surfaces

FRIÁK, Martin; Quynh Nhu Thi TRAN; Mojmír MEDUŇA; Kristýna GAZDOVÁ; Jana PAVLŮ et. al.

Základní údaje

Originální název

Vacancy-induced magnetic states in TiO2 surfaces

Autoři

FRIÁK, Martin; Quynh Nhu Thi TRAN; Mojmír MEDUŇA; Kristýna GAZDOVÁ; Jana PAVLŮ ; Dominik MUNZAR a Hoa Hong NGUYEN

Vydání

Journal of Applied Physics, AIP Publishing, 2023, 0021-8979

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.700

Kód RIV

RIV/00216224:14310/23:00131238

Organizační jednotka

Přírodovědecká fakulta

DOI

https://doi.org/10.1063/5.0155282

UT WoS

001025219600006

EID Scopus

2-s2.0-85164776713

Klíčová slova anglicky

Density functional theory; Quantum mechanical calculations; Spintronics; Ferromagnetism; Crystallographic defects; Thin films; X-ray diffraction; Ceramics; Stoichiometry

Štítky

14312020, 14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 30. 1. 2024 20:55, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

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

Návaznosti

GA22-21547S, projekt VaV

Název: Původ feromagnetismu při pokojové teplotě v tenkých vrstvách nedopovaných polovodičových oxidů typu d0

Investor: Grantová agentura ČR, Původ feromagnetismu při pokojové teplotě v tenkých vrstvách nedopovaných polovodičových oxidů typu d0

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

MUNI/A/1298/2022, interní kód MU

Název: Základní a aplikovaný výzkum a vývoj metod chemické a fyzikálně chemické analýzy pro studium přírody a pokročilé technologie

Investor: Masarykova univerzita, Základní a aplikovaný výzkum a vývoj metod chemické a fyzikálně chemické analýzy pro studium přírody a pokročilé technologie

90110, velká výzkumná infrastruktura

Název: CzechNanoLab

Citovat

FRIÁK, Martin; Quynh Nhu Thi TRAN; Mojmír MEDUŇA; Kristýna GAZDOVÁ; Jana PAVLŮ; Dominik MUNZAR a Hoa Hong NGUYEN. Vacancy-induced magnetic states in TiO2 surfaces. Journal of Applied Physics. AIP Publishing, 2023, roč. 134, č. 1, s. "013902-1"-"013902-11", 11 s. ISSN 0021-8979. Dostupné z: https://doi.org/10.1063/5.0155282.

@article{2297362,
   author = {Friák, Martin and Tran, Quynh Nhu Thi and Meduňa, Mojmír and Gazdová, Kristýna and Pavlů, Jana and Munzar, Dominik and NGUYEN, Hoa Hong},
   article_number = {1},
   doi = {https://doi.org/10.1063/5.0155282},
   keywords = {Density functional theory; Quantum mechanical calculations; Spintronics; Ferromagnetism; Crystallographic defects; Thin films; X-ray diffraction; Ceramics; Stoichiometry},
   language = {eng},
   issn = {0021-8979},
   journal = {Journal of Applied Physics},
   title = {Vacancy-induced magnetic states in TiO2 surfaces},
   url = {https://doi.org/10.1063/5.0155282},
   volume = {134},
   year = {2023}
}

TY  - JOUR
ID  - 2297362
AU  - Friák, Martin - Tran, Quynh Nhu Thi - Meduňa, Mojmír - Gazdová, Kristýna - Pavlů, Jana - Munzar, Dominik - NGUYEN, Hoa Hong
PY  - 2023
TI  - Vacancy-induced magnetic states in TiO2 surfaces
JF  - Journal of Applied Physics
VL  - 134
IS  - 1
SP  - "013902-1"-"013902-11"
EP  - "013902-1"-"013902-11"
PB  - AIP Publishing
SN  - 00218979
KW  - Density functional theory
KW  - Quantum mechanical calculations
KW  - Spintronics
KW  - Ferromagnetism
KW  - Crystallographic defects
KW  - Thin films
KW  - X-ray diffraction
KW  - Ceramics
KW  - Stoichiometry
UR  - https://doi.org/10.1063/5.0155282
N2  - We present a combined experimental and theoretical study of surface-related magnetic states in TiO2⁠. Our experiments on nano-sized thin films of pure TiO2 have suggested that the observed room-temperature magnetism originates from defects, in particular, from the surface of thin films as well as from point defects, such as oxygen vacancies located mainly at the surface. Clarifying this phenomenon is very important for harnessing magnetic properties of pristine TiO2 films in future spintronic applications but a detailed experimental investigation is very demanding. Therefore, quantum-mechanical density functional theory calculations were performed for (i) bulk anatase TiO2 ⁠, (ii) bulk-like TiO2-terminated vacancy-free (001) surfaces, (iii) vacancy-containing TiO-terminated (001) surfaces, (iv) TiO0.75-terminated (001) surfaces with additional 25% surface oxygen vacancies, as well as (v) oxygen-terminated (001)-surfaces. Our fixed-spin-moment calculations identified both the bulk and the bulk-like terminated vacancy-free TiO2-terminated (001) surfaces as non-magnetic. In contrast, oxygen vacancies in the case of TiO-terminated and TiO0.75-terminated (001) surfaces lead 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. Last, the O-terminated surfaces are also magnetic due to the surface and sub-surface oxygen atoms and sub-surface Ti atoms (but their surface energy is high).
ER  -

FRIÁK, Martin; Quynh Nhu Thi TRAN; Mojmír MEDUŇA; Kristýna GAZDOVÁ; Jana PAVLŮ; Dominik MUNZAR a Hoa Hong NGUYEN. Vacancy-induced magnetic states in TiO2 surfaces. \textit{Journal of Applied Physics}. AIP Publishing, 2023, roč.~134, č.~1, s.~''013902-1''-''013902-11'', 11 s. ISSN~0021-8979. Dostupné z: https://doi.org/10.1063/5.0155282.

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