Carrier-induced phase transition in metal dichlorides XCl2 (X: Fe, Co, and Ni)

et al. 2022

We implemented the density functional theory to study the effect of strain on the optical conductivity in 1T monolayer FeCl2 within the collinear structure. The computational calculation was run based on the Kubo-Greenwood formulation. We showed that the peak of optical conductivity would be shifted by applying strain. This indicates that the optical conductivity is sensitive to the strain. Moreover, we also found that the half-metallicity in the band dispersion disappeared as the lattice parameter was compressed so highly.

Section: Resultssupporting

confidence: 88%

“…In the FeCl2 monolayer, the magnetic property is governed by the ferromagnetic super-exchange to ensure the ferromagnetic ground state [4]. However, the doping and Coulomb repulsion can change this state to the other states [5][6][7][8]. One of the interesting properties in the FeCl2 monolayer is the half-metallic property.…”

Section: Introductionmentioning

confidence: 99%

Effect Of Strain on Optical Conductivity in Monolayer FeCl₂

et al. 2022

“…Meanwhile, the calculated local moment of the NiBr2 monolayer in the unit cell is about 1.32 μB. Note that this very is also very close with NiBr2 [13] and NiBr2 [14]. When the spin-orbit interaction is included, it reduces the energy gap at the Γ point in the CBM and VBM.…”

Section: Resultssupporting

confidence: 55%

The Impact of Adjusted Electric Field on The Electrical and Magnetic Properties of NiBr₂ Monolayer with Density Functional Theory

et al. 2022

The density functional theory was employed to the non-collinear magnetic calculations to consider the impact of spin-orbit interactions and external electric field on the NiBr2 monolayer. It was shown that spin-orbit interaction reduces the energy gap at Γ point. It was also shown that the transition from an indirect semiconductor to a metal happens by applying an external electric field. Furthermore, we discovered spin splitting after combining the spin-orbit interaction and electric field. Our findings showed that the spin-orbit interaction and external electric field play important role in the NiBr2 monolayer, especially for designing spintronic devices.

“…Here, the total energy difference ∆𝐸 = 𝐸 AFM − 𝐸 FM and magnetic moment M are described. Notice that the most stable state of FeCl2 monolayer is an FM state [16]. In addition, it is also observed that the magnetic moment increases as U increases.…”

Section: Resultsmentioning

confidence: 77%

Controlling Electronic Properties of FeCl2 Monolayer under LDA+U Approach

et al. 2022

The electronic properties of FeCl2 monolayer were inspected by using the LDA+U approach and including the spin-orbit interaction. By observing the band dispersion, it was shown that the metallic state changes to the insulating state by increasing the Coulomb repulsion. Moreover, the band gap and magnetic moment of Fe atom also increase as the Coulomb repulsion increases. For the magnetic state, it was also found that the ferromagnetic ground state was shifted to the antiferromagnetic ground state as tuning the Coulomb repulsion. It can be deduced that combining the spin-orbit interaction and Coulomb repulsion controls the electronic properties of FeCl2 monolayer.