Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA2502O29" target="_blank" >RIV/61988987:17310/24:A2502O29 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp05665a" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp05665a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3cp05665a" target="_blank" >10.1039/d3cp05665a</a>
Alternative languages
Result language
angličtina
Original language name
Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method
Original language description
We employed the recently developed density functional tight binding (DFTB) method’s Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti2C MXene, namely three types of termination by combining -O and -OH, -O and -F, as well as -F and -OH. We demonstrated that the approach yields reliable predictions for electronic and magnetic properties of such MXenes. The first highlighted result is that the mixed surface functionalization in Ti2CAxBy MXene induces spin polarization with diverse magnetic alignments, including ferromagnetism and two types of antiferromagnetism. We further identified the magnetic alignment for the investigated MXene in terms of the compositions of the terminal groups. Moreover, the effect of the transition metal (Ti) substituted by the Sc atom on the electronic and magnetic properties were also investigated. We found that the studied systems maintain the magnetism and the metallic characteristics. A magnetic transition from antiferromagnetic (AFM) to ferrimagnetic (FiM) ordering was found for ScTi15C8F8(OH)8 and ScTi15C8F12(OH)4 compounds. Finally, we proved that incorporating the Sc atom into the lattice of Ti2CO2 and mixed surface termination Ti2CAxBy is an effective strategy to induce magnetism. Our study may provide a new potential application for designing MXene-based spintronics.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - 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.)
Result continuities
Project
<a href="/en/project/GA21-28709S" target="_blank" >GA21-28709S: MXenes – Materials for Future-Generation Technology Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
—
Issue of the periodical within the volume
16
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
12862-12868
UT code for WoS article
001203683300001
EID of the result in the Scopus database
2-s2.0-85190741555