Intrinsic magnetism in monolayer transition metal trihalides: A comparative study

Abstract

Two dimensional magnetic materials, with tunable electronic properties could lead to new spintronic, magnetic and magneto-optic applications. Here, we explore intrinsic magnetic ordering in two dimensional monolayers of transition metal tri-halides (MX 3 , M = V, Cr, Mn, Fe and Ni, and X = F, Cl, Br and I), using density functional theory. We find that other than FeX 3 family which has an anti-ferromagnetic ground state, rest of the trihalides are ferromagnetic. Amongst these the VX 3 and NiX 3 family are found to have the highest magnetic transition temperature, beyond the room temperature. In terms of electronic properties, the tri-halides of Mn and Ni are either half metals or Dirac half metals, while the tri-halides of V, Fe and Cr are insulators. Among all the trihalides studied in this paper, we find the existence of very clean spin polarized Dirac half metallic state in MnF 3 , MnCl 3 , MnBr 3 , NiF 3 and NiCl 3 . These spin polarized Dirac half metals will be immensely useful for spin-current generation and other spintronic applications. arXiv:1905.13677v1 [cond-mat.mtrl-sci]

Two-dimensional ferromagnetic van der Waals CrCl3 monolayer with enhanced anisotropy and Curie temperature

“…The calculated geometric parameters and magnetic properties are summarized in Table 1 and Table S1. It can be clearly seen that lattice parameter increases from CrCl3, CrBr3 to CrI3, which is in accordance with previous reports [15,28,29]. The calculated band structure ( Fig.…”

Data-Driven Discovery of 2D Materials for Solar Water Splitting

“…Ce 2 Se 2 Br 4 , Nb 2 S 4 Cl 2 , ScTiCl 6¸C eNdBr 6 , NdTbBr 6 , and PrNdCl 6 had a metal trihalide-like structure, with the former three adopting a BiI 3 -like trigonal structure and the latter three adopting an NdBr 3like orthorhombic structure. Earlier reports have shown that metal trihalides depicted interesting magnetic behavior and could potentially be used in magnetic and spintronic applications (McGuire, 2017;Tomar et al, 2019). Thus, in addition to photocatalysts, these newly generated materials could be studied for other interesting applications as well.…”

Thermoelectric Properties of NiCl3 Monolayer: A First-Principles-Based Transport Study

“…The ferromagnetic ground state can be identified by non-zero total magnetic moment per unit cell, which originates primarily from Ni atom. Based on calculated value of magnetic moment, Ni 3+ is found to exist in low spin state (1 µ B ) [16] ), DP constant (E l ), carrier mobility (µ), and relaxation time (τ) at the room temperature in both spin channels of NiCl 3 monolayer. The electronic properties of NiCl The effective mass (m * ij ) in the vicinity of Fermi level, a crucial parameter for the transport behavior of semiconductor, can be extracted from using the existing band structure.…”

“…Several transition metal halide monolayers have been successfully prepared experimentally and their magnetism have been reported [2][3][4]. Some transition metal halide monolayers have been theoretically predicted to have ferromagnetic or anti-ferromagnetic ground states [5][6][7][8][9][10][11][12][13][14][15][16][17]. Among them, Ni-bases trihalides is theoretically predicted to be Dirac spin-gapless semiconductor with the Curie temperature above room temperatures [10,16,18].…”

“…Typically, the 2D NiCl 3 monolayer is predicted theoretically to be robust ferromagnetic Dirac spin-gapless semiconductor and process the Curie temperature above the room temperature [10,16]. Its Fermi velocity (v F ) is 4.00 × 10 5 m/s, approaching half that of natural graphene (8.50 × 10 5 m/s).…”