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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Kvantové materiály pro aplikace v udržitelných technologiích</a><br>

Návaznosti

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

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

ISSN

0304-8853

e-ISSN

1873-4766

Svazek periodika

629

Číslo periodika v rámci svazku

OCT 1 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

nestránkováno

Kód UT WoS článku

001510881200001

EID výsledku v databázi Scopus

2-s2.0-105007687486