Emergence of ferrimagnetic half-metallicity in two-dimensional MXene Mo3N2F2

Li, Sheng-shi; Hu, Shu-jun; Ji, Wei-xiao; Li, Ping; Zhang, Kun; Chang-wen, Zhang; Shen, Yan

doi:10.1063/1.4993869

Cited by 33 publications

(19 citation statements)

References 48 publications

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“…For Mo 3 N 2 F 2 MXene, the calculated constant lattice is in good agreement with previous calculations. 36 The calculated local magnetic moments for M and M' atoms are shown in Table 1. The M and M' atoms of MXenes predominantly contribute to the total magnetic moments while the neighboring X and F atoms have only a small contribution.…”

Section: Resultsmentioning

confidence: 99%

“…These results clearly demonstrate that the FiM1 state configuration for all considered MXenes is the magnetic ground state with high magnetic stability, similar to previously reported results for Mo 3 N 2 F 2 MXenes. 36 The magnetic anisotropy energy (MAE) of materials, which determines the orientation of the magnetization at low-temperature, is an important parameter for their applications in high-density storage or quantum spin processing. The non-collinear magnetic calculations were performed for magnetization along X[100], Y[010], and Z[001] directions for MXenes, which is summarized in Table S1.…”

Section: Resultsmentioning

confidence: 99%

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Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes

Frauenheim

2020

J. Phys. Chem. Lett.

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Laser-induced switching and manipulation of the spins in magnetic materials are of great interest to revolutionize future magnetic storage technology and spintronics with the fastest speed and least power dissipative. Inspired by the recent discovery of intrinsic two-dimensional (2D) magnets, which provide a unique platform to explore the new phenomenon for light-control magnetism in the 2D limit, we propose to realize light can efficiently tune magnetic states of 2D ferrimagnets in early time. Here, using the 2D ferrimagnetic MXenes (M 2 M'X 2 F 2 , M/M'=Cr, V, Mo; X=C/N) as prototype systems, our realtime density functional theory (TDDFT) simulation show that laser pulses can directly induce ultrafast spin-selective charge transfer between two magnetic sublattices (M and M') on a few femtoseconds, and further generate dramatic changes in the magnetic structure of these MXenes, including a magnetic order transition from ferrimagnetism (FiM) to transient ferromagnetism (FM). The microscopic mechanism underpinning this ultrafast switching of magnetic order in MXenes is governed by optically induced inter-site spin transfer (OISTR) effect, which theoretically enables the ultrafast direct optical manipulation of the magnetic state in MXenes-based 2D materials. Our results open new opportunities for exploring the manipulation of the spin in 2D magnets by optical approaches.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes

Frauenheim

2020

J. Phys. Chem. Lett.

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“…In recent years, increasing attention has been given to half‐metallic ferro‐ or ferrimagnetic MXenes . In half‐metals, one spin channel is metallic, whereas the opposite spin experiences an energy gap in the spin‐polarized density of states.…”

Section: Computational Studies Of Electronic Propertiesmentioning

confidence: 99%

“…The challenge would be to selectively etch Ga atoms out from the MAX phase, producing Mn 2 CT x with mixed surface terminations, and then exchange the OH, O, and other surface terminations with F atoms. Other predicted MXene half‐metal includes Ti 2 C, Ti 2 N, Mo 3 N 2 F 2 , and Ni 2 NT x (T = F, OH, and O), Fe 2 NT x (T = OH, O), and Co 2 NO 2 …”

Section: Computational Studies Of Electronic Propertiesmentioning

confidence: 99%

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

2018

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2D transition metal carbides, carbonitrides, and nitrides, known as MXenes, are a rapidly growing family of 2D materials with close to 30 members experimentally synthesized, and dozens more studied theoretically. They exhibit outstanding electronic, optical, mechanical, and thermal properties with versatile transition metal and surface chemistries. They have shown promise in many applications, such as energy storage, electromagnetic interference shielding, transparent electrodes, sensors, catalysis, photothermal therapy, etc. The high electronic conductivity and wide range of optical absorption properties of MXenes are the key to their success in the aforementioned applications. However, relatively little is currently known about their fundamental electronic and optical properties, limiting their use to their full potential. Here, MXenes' electronic and optical properties from both theoretical and experimental perspectives, as well as applications related to those properties, are discussed, providing a guide for researchers who are exploring those properties of MXenes.

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“…Almost all MAX phases that have been reported to be magnetic are made of Cr and/or Mn, e.g., Cr 2 AlC, Cr 2 GeC, Cr 2 GaC, Cr 2 AlN, C 2 GaN, Mn 2 AlC, Mn 2 GaC, Cr 2 TiAlC 2 , and (Cr 2/3 Sc 1/3 ) 2 AlC with various magnetic orders [36,40,72]. Theoretically many pristine and/or functionalized MXenes with F, O, or OH have been predicted to be magnetic, e.g., M 2 X (M = Ti, V, Cr, Mn; X = C, N), M 2 MnC 2 (M = Ti, Hf), M 2 TiX 2 (M = V, Cr, Mn; X =C , N), Hf 2 VC 2 , and Mo 3 N 2 F 2 [73,74,75,76,77,78,79,80,81,82,83].…”

Section: Magnetic Statesmentioning

confidence: 99%

Recent advances in MXenes: From fundamentals to applications

Khazaei

Mishra

Venkataramanan

et al. 2019

Current Opinion in Solid State and Materials Science

293

147

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The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthroughs have been achieved that boosted the synthesis of novel MAX phases with ordered double transition metals and, consequently, the synthesis of novel MXenes with a higher chemical diversity and structural complexity, rarely seen in other families of two-dimensional (2D) materials. Considering the various elemental composition possibilities, surface functional tunability, various magnetic orders, and large spin−orbit coupling, MXenes can truly be considered as multifunctional materials that can be used to realize highly correlated phenomena. In addition, owing to their large surface area, hydrophilicity, adsorption ability, and high surface reactivity, MXenes have attracted attention for many applications, e.g., catalysts, ion batteries, gas storage media, and sensors. Given the fast progress of MXene-based science and technology, it is timely to update our current knowledge on various properties and possible applications. Since many theoretical predictions remain to be experimentally proven, here we mainly emphasize the physics and chemistry that can be observed in MXenes and discuss how these properties can be tuned or used for different applications.

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Emergence of ferrimagnetic half-metallicity in two-dimensional MXene Mo3N2F2

Cited by 33 publications

References 48 publications

Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes

Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

Recent advances in MXenes: From fundamentals to applications

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