Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

He, Junjie; Ma, Shuangying; Lyu, Pengbo; Nachtigall, Petr

doi:10.1039/c6tc00409a

Cited by 236 publications

(232 citation statements)

References 49 publications

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“…Thus calculated 2D Young's modulus (Figure 1b) is estimated to be 25 N/m for NiCl 3 monolayer, which is very close to the value obtained previously for V-and Cr-based Chloride 23,24 and it is about 7% of the in-plane stiffness of the graphene (340 N/m). To further confirm the dynamic stability of NiCl 3 monolayers, its phonon spectra were calculated (Fig 2a).…”

Section: Resultssupporting

confidence: 67%

Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

et al. 2017

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The great obstacle for practical applications of the quantum anomalous Hall (QAH) effect is the lack of suitable QAH materials (Chern insulators) with large non-trivial band gap, room-temperature magnetic order and high carrier mobility. The Nickle chloride (NiCl 3 ) monolayer characteristics are investigated herein using first-principles calculations. It is reported that NiCl 3 monolayers constitute a new class of Dirac materials with Dirac spin-gapless semiconducting and high-temperature ferromagnetism (~400K).Taking into account the spin-orbit coupling, the NiCl 3 monolayer becomes an intrinsic insulator with a large non-trivial band gap of ~24 meV, corresponding to an operating temperature as high as ~280K at which the quantum anomalous Hall effect could be observed. The calculated large non-trivial gap, high Curie temperature and single-spin Dirac states reported herein for the NiCl 3 monolayer lead us to propose that this material give a great promise for potential realization of a near-room temperature QAH effect and potential applications in spintronics. Last but not least the calculated Fermi velocities of Dirac fermion of about 4 × 10 5 m/s indicate very high mobility in NiCl 3 monolayers.2

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Section: Resultssupporting

confidence: 67%

Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

et al. 2017

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“…And also this result is comparable with those of the other MX 3 (M=Cr, V, Ti ; X=Cl, Br, I) materials. 23,28 Consequently, according to this result α-RuCl 3 monolayer can be obtained by the exfoliation process from its bulk phase whereas realized recently by Weber et al 47 Secondly, we obtain the monolayer α-RuCl 3 (see Figure 2(a)), and to confirm the dynamical stability of α-RuCl 3 we calculate the phonon frequencies (see Figure 2(b)) along the main symmetry directions in 2D Brillouin zone (BZ) by using the PHONOPY program, which is based on the finite-displacement method as implemented in VASP. 58 Our calculations show that there is not any negative frequencies in the BZ, which proved the dynamical stability at T∼0 K temperature.…”

Section: Model and Dft Simulation Detailsmentioning

confidence: 99%

“…This situation has been observed in VCl 3 , VI 3 , NiCl 3 , and some MX 2 monolayers. 28,65,66 In addition, we checked the thermal stability by ab initio MD calculation for 2 ps at 300 K and 700 K, at the end of MD simulations there is not observed any structural deformation, except of small thermal fluctuations. To determine the favorable magnetic ground state structure of α-RuCl 3 , we considered four types of spin configurations (FM, AFM-Néel, AFM-Zigzag and AFMStripy) for Ruthenium atoms as shown in Figure 3.…”

Section: Model and Dft Simulation Detailsmentioning

confidence: 99%

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Electronic and magnetic properties of monolayer α-RuCl₃: a first-principles and Monte Carlo study

Sarıkurt

Kadıoğlu

Ersan

et al. 2018

Phys. Chem. Chem. Phys.

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Recent experiments revealed that monolayer α-RuCl 3 can be obtain by chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this present paper, the electronic and magnetic properties of α-RuCl 3 monolayer are investigated by combining first-principles calculations and Monte Carlo simulations. From first-principles calculations, we found that the spin configuration FM corresponds to the ground state for α-RuCl 3 , however, the other excited zigzag oriented spin configuration has energy of 5 meV/atom higher than the ground state. Energy band gap has been obtained as 3 meV using PBE functionals. When spin-orbit coupling effect is taken into account, corresponding energy gap is determined to be as 57 meV. We also investigate the effect of Hubbard U energy terms on the electronic band structure of α-RuCl 3 monolayer and revealed band gap increases approximately linear with increasing U value. Moreover, spin-spin coupling terms (J 1 , J 2 , J 3 ) have been obtained using first principles calculations. By benefiting from these terms, Monte Carlo simulations with single site update Metropolis algorithm have been implemented to elucidate magnetic properties of the considered system. Thermal variations of magnetization, susceptibility and also specific heat curves indicate that monolayer α-RuCl 3 exhibits a phase transition between ordered and disordered phases at the Curie temperature 14.21 K. We believe that this study can be utilized to improve two-dimensional magnet materials.

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“…Experimentally, CrI 3 is a ferromagnet with T C = 61 K [18,22,23], CrBr 3 is a ferromagnet with T C = 37 K [24], and CrCl 3 is an antiferromagnet with an ordering temperature near 17 K [25,26]. Several theoretical studies have been recently published on chromium trihalides addressing bulk magnetic properties and behavior in monolayer form [18-21, 27, 28], and also on VCl 3 and VI 3 , which are predicted to be ferromagnetic and Dirac half-metals [29]. All of * McGuireMA@ornl.gov the calculations predict low cleavage energies for these compounds, similar to those noted above for graphite and MoS 2 .…”

Section: Introductionmentioning

confidence: 99%

Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl3 crystals

McGuire

Clark

et al. 2017

Phys. Rev. Materials

262

155

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CrCl3 is a layered insulator that undergoes a crystallographic phase transition below room temperature and orders antiferromagnetically at low temperature. Weak van der Waals bonding between the layers and ferromagnetic in-plane magnetic order make it a promising material for obtaining atomically thin magnets and creating van der Waals heterostructures. In this work we have grown crystals of CrCl3, revisited the structural and thermodynamic properties of the bulk material, and explored mechanical exfoliation of the crystals. We find two distinct anomalies in the heat capacity at 14 and 17 K confirming that the magnetic order develops in two stages on cooling, with ferromagnetic correlations forming before long range antiferromagnetic order develops between them. This scenario is supported by magnetization data. A magnetic phase diagram is constructed from the heat capacity and magnetization results. We also find an anomaly in the magnetic susceptibility at the crystallographic phase transition, indicating some coupling between the magnetism and the lattice. First principles calculations accounting for van der Waals interactions also indicate spin-lattice coupling, and find multiple nearly degenerate crystallographic and magnetic structures consistent with the experimental observations. Finally, we demonstrate that monolayer and few-layer CrCl3 specimens can be produced from the bulk crystals by exfoliation, providing a path for the study of heterostructures and magnetism in ultrathin crystals down to the monolayer limit.

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Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

Abstract: Monolayer vanadium trihalides show stable 2D intrinsic ferromagnetism, half-metallicity and Dirac point.

Cited by 236 publications

References 49 publications

Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

Electronic and magnetic properties of monolayer α-RuCl₃: a first-principles and Monte Carlo study

Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl3 crystals

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Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

Abstract: Monolayer vanadium trihalides show stable 2D intrinsic ferromagnetism, half-metallicity and Dirac point.

Cited by 236 publications

References 49 publications

Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

Electronic and magnetic properties of monolayer α-RuCl3: a first-principles and Monte Carlo study

Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl3 crystals

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Electronic and magnetic properties of monolayer α-RuCl₃: a first-principles and Monte Carlo study