Computational study of magnetic behaviour in Ni-adsorbed Nb2C-OF MXene using density functional theory

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F25%3A43975984" target="_blank" >RIV/49777513:23640/25:43975984 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.jmmm.2025.173261" target="_blank" >https://doi.org/10.1016/j.jmmm.2025.173261</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2025.173261" target="_blank" >10.1016/j.jmmm.2025.173261</a>

Result language

angličtina

Original language name

Computational study of magnetic behaviour in Ni-adsorbed Nb2C-OF MXene using density functional theory

Original language description

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface functionalization can initiate both the spin-polarization and magnetic properties in these materials. Density functional theory (DFT) is used to determine the electric, magnetic properties along with the electronic structures and stability of synthesized two-dimensional materials. This work describes the magnetic properties of Ni-ad-Nb2C-OF MXene. The study focuses on the computational approach based first principal calculation providing insight onto the magnetic properties of adsorbed compound and comparing it with pristine Nb2C-OF MXene. The pristine Nb2C-OF and Ni-ad-Nb2C-OF structures are simulated and optimized using Wien2k software. Using exchange-correlational functionals; spin-GGA and spin-GGA + U (for Nickel U = 6 eV), Ni-ad-Nb2C-OF electronic band structure is found to be metallic having magnetic moment calculated + 1.01516 μβ showing its non-superconducting and ferromagnetic properties. Owing to this magnetic properties, this 2D compound holds potential for emerging applications in spintronics and nanoscale magnetic data storage technologies.

Czech name

—

Czech description

—

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

<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

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

Name of the periodical

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

ISSN

0304-8853

e-ISSN

1873-4766

Volume of the periodical

629

Issue of the periodical within the volume

OCT 1 2025

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

9

Pages from-to

nestránkováno

UT code for WoS article

001510881200001

EID of the result in the Scopus database

2-s2.0-105007687486