Orbital and magnetic ordering in single-layer FePS3 : A DFT+U study

Li-ion intercalation-driven control of two-dimensional magnetism in van der Waals FePS3 bilayers

“…As shown in Table 1, the calculated a and b values of the 1Li-FPS and 2Li-FPS bilayers are almost identical to those of the 2D FePS 3 bilayer, which shows that the whole structure of the FPS bilayer is maintained after Li-ion intercalation. The lattice constants a and b, and the average magnetic moment m of the 2D FePS 3 bilayer agree well with the previous data with maximum relative errors of 1.2% and 3.8%, 17,21,43,48 respectively. The errors are within the typical accuracy of GGA+PBE+U calculations, which is generally below 3% for lattice constants.…”

“…45 Half-metallic materials, especially 2D half-metallic materials, can generate 100% spin-polarized currents without any external operation and thus play significant roles in spintronics. 62,63 Although the FePS 3 bulk 20,23 and bilayer are semiconductors, 48 our calculation results reflect the metallic and half-metallic behaviors of the 1Li-FPS and 2Li-FPS bilayers, respectively. Thus, we have successfully realized the semiconductormetal/half-metal transition in the 2D FPS bilayer through the Li-ion intercalation scheme, which effectively promotes the application of 2D FPS materials in the highperformance information transmission field.…”

“…Since the quantum numbers m l of the Fe-3d orbitals do not tend to zero, their orbital moments are not quenched in the 2D FePS 3 thin layers. 48 Consequently, the spin-orbit coupling (SOC) effect, as well as its related exchange interaction, cannot be ignored and has been considered in our calculations. 2,3 The MAE of the three FPS bilayers is defined below as MAE = E 001 À E 100 or E 001 À E 010 , where E 100 , E 010 , and E 001 represent the total energies with an easy axis along the x-, y-and z-axes, respectively.…”

“…These gaps result in an indirect exchange path along the c-axis, giving the FePS 3 crystal highly anisotropic behaviors. The magnetic easy axis of FePS 3 is along the c-axis, 47,48 with the high-spin (S = 2) Fe 2+ ion pointing normally to the ab-plane.…”

Electronic Noise Spectroscopy of Quasi-Two-Dimensional Antiferromagnetic Semiconductors

“…Transition-metal phosphotrichalcogenides, denoted as MPX 3 , where M is a transition metal and X is a chalcogen, are a subclass of 2D van der Waals (vdW) materials that encompass many AFMs with diverse electrical, optical, and magnetic properties. − Owing to their low cleavage energy, often even less than graphite, these materials can be conveniently exfoliated down to a few or single layers, making them a versatile platform for investigating the physics of low-dimensional materials with potential spintronic device applications. − The band gaps of these materials span a wide range, extending from 1.3 to 3.5 eV. , Many members of the MPX 3 group of materials exhibit various forms of antiferromagnetic (AFM) spin ordering both in bulk and even at the single-atomic layer limit. − The “M” element determines the magnetic base state of these MPX 3 materials. While FePS 3 undergoes an Ising-type transition from AFM to paramagnetic (PM) spin ordering at 118 K, NiPS 3 and MnPS 3 exhibit an XY-type and Heisenberg transitions at 155 and 78 K, respectively. ,, These unique magnetic and electric properties, coupled with the feasibility of their exfoliation down to single atomic layers, position MPX 3 as a promising candidate for emerging spintronic applications in ultimate low-dimensional limits. − …”