Computational design of double transition metal MXenes with intrinsic magnetic properties

Zhang, Yinggan; Zhou, Chen; Sa, Baisheng; Miao, Naihua; Zhou, Jian; Sun, Zhimei

doi:10.1039/d1nh00621e

Cited by 39 publications

(25 citation statements)

References 74 publications

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“…Note that this method and parameter value are in general widely used in MXene-related theoretical studies. 41,42 In the current work, in order to avoid any interactions between two adjacent periodic images, the length of the vacuum region along the nonperiodic direction was made to be greater than 15 Å. The Brillouin zone was integrated with a 21 Â 21 Â 1 k mesh.…”

Section: Methodsmentioning

confidence: 99%

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr₂C

Chen

Shao

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr₂C

Chen

Shao

et al. 2023

Phys. Chem. Chem. Phys.

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“…This implies finding whether their electronic ground state has a magnetic character as well as understanding their related magnetic features for possible applications in spintronics. In fact, a considerable research effort has been addressed to investigate the magnetic properties of different types of MXenes such as i -MXenes, − o -MXenes, ,− Janus MXenes, , functionalized MXenes, − and pristine MXenes . In addition, there are studies inducing magnetism in non-magnetic (NM) MXenes via external inputs, for example, mechanical strain, ,, functionalization, ,, external electric fields, , vacant formation, , or doping with organic molecules or atoms, among others.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Analysis of Magnetic Coupling in the Ti₂C Bare MXene

et al. 2023

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The nature of the electronic ground state of the Ti 2 C MXene is unambiguously determined by making use of density functional theory-based calculations including hybrid functionals together with a stringent computational setup providing numerically converged results up to 1 meV. All the explored density functionals (i.e., PBE, PBE0, and HSE06) consistently predict that the Ti 2 C MXene has a magnetic ground state corresponding to antiferromagnetic (AFM)-coupled ferromagnetic (FM) layers. A spin model, with one unpaired electron per Ti center, consistent with the nature of the chemical bond emerging from the calculations, is presented in which the relevant magnetic coupling constants are extracted from total energy differences of the involved magnetic solutions using an appropriate mapping approach. The use of different density functionals enables us to define a realistic range for the magnitude of each of the magnetic coupling constants. The intralayer FM interaction is the dominant term, but the other two AFM interlayer couplings are noticeable and cannot be neglected. Thus, the spin model cannot be reduced to include nearest-neighbor interactions only. The Néel temperature is roughly estimated to be in the 220 ± 30 K, suggesting that this material can be used in practical applications in spintronics and related fields.

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“…MXenes have already shown their extreme potential due to interesting properties including high electrical conductivity, mobility, and mechanical resilience favorable toward the spintronics application. [202][203][204][205][206] Once the STM sample preparation issue is resolved, several properties including surface terminations, DOS, spin coupling, and spin manipulations may be explored through STM/STS for future spintronics and quantum computing applications.…”

Section: Scanning Tunneling Microscopy and Spectroscopymentioning

confidence: 99%

An Assessment of MXenes through Scanning Probe Microscopy

et al. 2022

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Figure 4. a) Schematic exfoliation process for Ti 3 AlC 2 showing the replacement of Al atoms by OH after reaction with HF. b) SEM images, and c) XRD patterns of Ti 3 AlC 2 powder show the compact and multi-layered structure synthesized with 30, 10, 5 wt% HF. a-c) Reproduced with permission. [28] Copyright 2011, Wiley-VCH. d) Exfoliation of multilayers MXenes into 2D nanosheets. using HF etching process. Reproduced with permission. [38]

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Computational design of double transition metal MXenes with intrinsic magnetic properties

Abstract: Two-dimensional transition metal carbides (MXenes) have a great potential to achieve intrinsic magnetism due to their available chemical and structural diversity. In this work, by spin-polarized density functional theory calculations,...

Cited by 39 publications

References 74 publications

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr₂C

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr₂C

Theoretical Analysis of Magnetic Coupling in the Ti₂C Bare MXene

An Assessment of MXenes through Scanning Probe Microscopy

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Computational design of double transition metal MXenes with intrinsic magnetic properties

Abstract: Two-dimensional transition metal carbides (MXenes) have a great potential to achieve intrinsic magnetism due to their available chemical and structural diversity. In this work, by spin-polarized density functional theory calculations,...

Cited by 39 publications

References 74 publications

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr2C

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr2C

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

An Assessment of MXenes through Scanning Probe Microscopy

Contact Info

Product

Resources

About

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr₂C

Giant tunneling magnetoresistance in in-plane double-barrier magnetic tunnel junctions based on MXene Cr₂C

Theoretical Analysis of Magnetic Coupling in the Ti₂C Bare MXene