Electronic and Magnetic Properties of Ordered Double Transition-Metal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F25%3AA2603C3Y" target="_blank" >RIV/61988987:17310/25:A2603C3Y - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acsomega.5c05596" target="_blank" >https://pubs.acs.org/doi/10.1021/acsomega.5c05596</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsomega.5c05596" target="_blank" >10.1021/acsomega.5c05596</a>
Alternative languages
Result language
angličtina
Original language name
Electronic and Magnetic Properties of Ordered Double Transition-Metal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl)
Original language description
Here, we use a GFN-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian of the density functional tight binding (DFTB) method to study the structural, electronic, and magnetic properties of Ti2MC2 (M = Cr, Mo, and W) and Ti2MC2T2 (T = –F, –O, −OH, and –Cl). By investigating the magnetic ordering, we found that the bare, F, −OH, and Cl-terminated Ti2MC2 MXenes prefer an antiferromagnetic (AFM) alignment and show a metallic character. However, the magnetism is suppressed by O termination. This result suggests that magnetism can be enhanced in the presence of F-, OH-, and Cl-surface functional groups. We also investigated the Ti and M vacancy defects. We remark that the M-defect maintains the AFM ordering, whereas a magnetic transition from AFM to ferromagnetic (FM) ordering is shown by the creation of a Ti vacancy. Among the studied double transition-metal MXenes, the Ti-defected systems show the highest magnetic moments, and the magnetism is mainly due to the Ti atoms. Our DFTB investigations allow for efficient exploration of the magnetism in double metal MXenes and the effect of functionalization on the electronic and magnetic properties of the studied materials. The obtained electronic properties suggest that the Ti2MC2T2 monolayers are metals, the same behavior as compared to the majority of monotransition-metal MXenes. These findings can serve as a guide for comprehending the electronic and magnetic properties of double metal MXenes.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
O - Projekt operacniho programu
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Omega
ISSN
2470-1343
e-ISSN
2470-1343
Volume of the periodical
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Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
54061-54069
UT code for WoS article
001610078200001
EID of the result in the Scopus database
2-s2.0-105022155805