Defect induces room temperature ferromagnetism and half-metallicity in Zr2CO2 MXene: Ab-initio calculations

IF 2.8 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY The European Physical Journal Plus Pub Date : 2025-01-15 DOI:10.1140/epjp/s13360-025-05975-0

Altaf Ur Rahman, Arslan Ahmad, Mohamed H. Helal, Mahmoud M. Hessien, Gul Rahman, Sergio Garcia Magalhaes

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Abstract

Recently, substitutional doping in two-dimensional (2D) materials is demonstrated via chemical vapor deposition (CVD), opening a new strategy for designing and constructing novel ferromagnetic materials. Substitutional doping of Cr doping at possible dopant sites in Zr₂CO₂ monolayer is systematically studied using ab-initio calculations. It is found that Cr prefers Zr-site with suitable bond length and apparent charge transfer to host material, which is also supported by the lowest negative formation energy. In all studied cases, Cr atoms form strong bond to the Zr₂CO₂ crystal, a possible signature magnetization in non-magnetic Zr₂CO₂ monolayer. Ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling calculations disclose that Cr doped at the Zr-site has a FM ground state. Moreover, using the mean-field theory (MFT) and Quantum Monte-Carlo (QMC) simulations, the transition temperature is calculated to be 184.76 K and 411 K, respectively. Our findings predict possible room temperature ferromagnetism in Cr-doped 2D MXene materials for possible spintronics device applications.

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Zr2CO2 MXene: Ab-initio计算中缺陷引起室温铁磁性和半金属丰度

近年来，通过化学气相沉积（CVD）技术证明了二维（2D）材料中的取代掺杂，为设计和构建新型铁磁材料开辟了新的策略。用从头算方法系统地研究了Zr2CO2单层中可能掺杂位点上Cr的替代掺杂。结果表明，Cr倾向于具有合适键长和向基体转移电荷的zr位点，且具有最低的负形成能。在所有研究案例中，Cr原子与Zr2CO2晶体形成强键，这可能是非磁性Zr2CO2单层的特征磁化。铁磁（FM）和反铁磁（AFM）耦合计算表明，在zr位点掺杂的Cr具有FM基态。此外，利用平均场理论（MFT）和量子蒙特卡罗（QMC）模拟，计算出相变温度分别为184.76 K和411 K。我们的研究结果预测了可能用于自旋电子学器件的掺铬二维MXene材料的室温铁磁性。图形抽象

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来源期刊

The European Physical Journal Plus PHYSICS, MULTIDISCIPLINARY-

CiteScore

5.40

自引率

8.80%

发文量

1150

审稿时长

4-8 weeks

期刊介绍： The aims of this peer-reviewed online journal are to distribute and archive all relevant material required to document, assess, validate and reconstruct in detail the body of knowledge in the physical and related sciences. The scope of EPJ Plus encompasses a broad landscape of fields and disciplines in the physical and related sciences - such as covered by the topical EPJ journals and with the explicit addition of geophysics, astrophysics, general relativity and cosmology, mathematical and quantum physics, classical and fluid mechanics, accelerator and medical physics, as well as physics techniques applied to any other topics, including energy, environment and cultural heritage.