High throughput study on magnetic ground states with Hubbard <i>U</i> corrections in transition metal dihalide monolayers

Li, Xinru; Zhang, Zeying; Zhang, Hongbin

doi:10.1039/c9na00588a

Cited by 35 publications

(21 citation statements)

References 52 publications

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“…Bulk FeCl 2 shows ferromagnetic coupling in the intralayer while antiferromagnetic coupling in the interlayer according to neutron diffraction analysis . It is reported that the electronic properties of the FeCl 2 monolayer are sensitive to electronic correlation effects . To study the electronic correlation effect of this system, we investigated the magnetic properties with different effective on-site Coulomb interactions ( U eff ) for bulk FeCl 2 and the results are shown in Table S1.…”

Section: Calculation Details and Modelsmentioning

confidence: 99%

Two-Dimensional Janus FeXY (X, Y = Cl, Br, and I, X ≠ Y) Monolayers: Half-Metallic Ferromagnets with Tunable Magnetic Properties under Strain

Jiang

Shi

et al. 2021

ACS Appl. Mater. Interfaces

130

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Two-dimensional (2D) ferromagnetic materials with high spin polarization are highly desirable for spintronic devices. 2D Janus materials exhibit novel properties due to their broken symmetry. However, the electronic structure and magnetic properties of 2D Janus magnetic materials with high spin polarization are still unclear. Inspired by the successful synthesis of a ferromagnetic FeCl2 monolayer and 2D Janus MoSSe and WSSe, we systematically study the electronic structure and magnetic properties of Janus FeXY (X, Y = Cl, Br, and I, X ≠ Y) monolayers. Based on the Goodenough–Kanamori–Anderson theory, the ferromagnetism stems from the superexchange interaction mediated by Fe–X/Y–Fe bonds. The band gaps of spin-up channels are large enough (>4 eV) to prevent spin flipping, which is beneficial for spintronic devices. Additionally, the sizable magnetocrystalline anisotropy energy (MAE) indicates that Janus FeXY monolayers are suitable for information storage. More importantly, the half-metallic character is still kept in Janus FeXY monolayers, and their magnetic properties are enhanced by the biaxial compressive strain. The MAE of FeClI and FeBrI increases by 1 order of magnitude, and the Curie temperature of FeXY monolayers enhances by 100%. These results provide an example of the 2D Janus half-metallic materials and enrich the 2D magnetic material library.

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Section: Calculation Details and Modelsmentioning

confidence: 99%

Two-Dimensional Janus FeXY (X, Y = Cl, Br, and I, X ≠ Y) Monolayers: Half-Metallic Ferromagnets with Tunable Magnetic Properties under Strain

Jiang

Shi

et al. 2021

ACS Appl. Mater. Interfaces

130

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“…It has a hexagonal lattice with a 1T structural phase, where each La atom is bonded to six N atoms. The 1T structural phase has been not only realized in experiments, such as 1T-MoS2, 3 1T-TaS2, 35 and 1T-TiSe2, 36 but also widely applied for stable structural searches, such as transition-metal dihalides 37 and transition-metal dinitrides, 11 indicating its rationality. The optimized lattice constant, La-N bond length, and N-N distance along the z-direction are 4.05 Å, 2.47 Å, and 1.60 Å, respectively.…”

mentioning

confidence: 99%

Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number

Kong

Chen

et al. 2020

Applied Physics Letters

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Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to these rich magnetic properties. Here, we focus on the rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect

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“…Dipole corrections are included in all calculations. The results considering the effective Hubbard U (with a semiempirical value of U = 3 eV [51]) and the spin orbit coupling (SOC) are used for comparison, which are presented in Supplementary Materials [50]. Finally, the transport properties for a two-probe device systems are calculated using the Atomistix Toolkit (ATK) 2018 package based on the DFT-LCAO and the NEGF method [52][53][54][55].…”

Section: Methodsmentioning

confidence: 99%

Multiferroic van der Waals heterostructure FeCl$_2$/Sc$_2$CO$_2$: Nonvolatile electrically switchable electronic and spintronic properties

Cao,

Deng,

Zhou

et al. 2022

Preprint

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Multiferroic van der Waals (vdW) heterostrucutres offers an exciting route towards novel nanoelectronics and spintronics device technology. Here we investigate the electronic and transport properties of multiferroic vdW heterostructure composed of ferromagnetic FeCl2 monolayer and ferroelectric Sc2CO2 monolayer using first-principles density functional theory and quantum transport simulations. We show that FeCl2/Sc2CO2 heterostructure can be reversibly switched from semiconducting to half-metallic behavior by electrically modulating the ferroelectric polarization states of Sc2CO2. Intriguingly, the half-metallic phase exhibits a Type-III broken gap band alignment, which can be beneficial for tunnelling field-effect transistor application. We perform a quantum transport simulation, based on a proof-of-concept two-terminal nanodevice, to demonstrate allelectric-controlled valving effects uniquely enabled by the nonvolatile ferroelectric switching of the heterostructure. These findings unravels the potential of FeCl2/Sc2CO2 vdW heterostructures as a building block for designing a next generation of ultimately compact information processing, data storage and spintronics devices.

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High throughput study on magnetic ground states with Hubbard U corrections in transition metal dihalide monolayers

Abstract: We present a high throughput study of the magnetic ground states for 90 transition metal dihalide monolayers TMX2 using density functional theory based on a collection of Hubbard U values.

Cited by 35 publications

References 52 publications

Two-Dimensional Janus FeXY (X, Y = Cl, Br, and I, X ≠ Y) Monolayers: Half-Metallic Ferromagnets with Tunable Magnetic Properties under Strain

Two-Dimensional Janus FeXY (X, Y = Cl, Br, and I, X ≠ Y) Monolayers: Half-Metallic Ferromagnets with Tunable Magnetic Properties under Strain

Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number

Multiferroic van der Waals heterostructure FeCl$_2$/Sc$_2$CO$_2$: Nonvolatile electrically switchable electronic and spintronic properties

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