Transition-metal embedded carbon nitride monolayers: high-temperature ferromagnetism and half-metallicity

Abstract

High-temperature ferromagnetic materials with planar surfaces are promising candidates for spintronics applications. Using state-of-the-art density functional theory (DFT) calculations, transition metal (TM = Cr, Mn, and Fe) incorporated graphitic carbon nitride (TM@gt-C3N4) systems are investigated as possible spintronics devices. Interestingly, ferromagnetism and half-metallicity were observed in all of the TM@gt-C3N4 systems. We find that Cr@gt-C3N4 is a nearly half-metallic ferromagnetic material with a Curie temperature of ∼450 K. The calculated Curie temperature is noticeably higher than other planar 2D materials studied to date. Furthermore, it has a steel-like mechanical stability and also possesses remarkable dynamic and thermal (500 K) stability. The calculated magnetic anisotropy energy (MAE) in Cr@gt-C3N4 is as high as 137.26 μeV per Cr. Thereby, such material with a high Curie temperature can be operated at high temperatures for spintronics devices.

A Computational Study of a Single‐Walled Carbon‐Nanotube‐Based Ultrafast High‐Capacity Aluminum Battery

“…[75] The projector augmented-wave (PAW) [76] method was employed to treat interactions between ion cores and valence electrons. [53][54][55][56][57][58][59] The density of states calculations were carried out with 1 1 12 k-point sampling of Monkhorst-Packg rid. [72] All the optimized structures were obtained by fully relaxing both atomic and lattice positions until the Hellmann-Feynman forces on all atoms were smaller than 10 À3 eV À1 .D uring the relaxation, the Brillouin zone was represented by Monkhorst-Pack special k-point meshes of 1 1 6f or the SWNTs.…”

“…Studies of the density of states, charge density difference, [51,52] and Bader charge [53][54][55][56][57][58][59] calculations have also been carriedo ut to examine the extent of interaction between adsorbed AlCl 4 and the tube. The first-principles calculations have been performed for as ystematic study of AlCl 4 adsorption on SWNTswith varying diameters and to locate different adsorption positions on each tube to evaluatet he adsorption behavior of the system as well as its structural andt hermal stability.…”

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

“…[8,9] The geometry of C B @h-BN was first optimised for an on-magnetic, an antiferromagnetic, and af erromagnetic configuration. The equilibrium configurations and energetics for ferromagnetic, and antiferromagnetic states are presented in Figure S10.…”

Ferromagnetism and Half‐Metallicity in Atomically Thin Holey Nitrogenated Graphene Based Systems

“…The Nosé thermostat model was used to control the temperature throughout the MD simulation . A 2×2×1 supercell was constructed to predict the magnetic ground state structure of C N @C 2 N systems . The exchange energy ( E ex ) per unit cell was calculated by using Equation : …”

“…Atomically thin planar two‐dimensional materials are very promising for active manipulation of the spin degree of freedom for data storage and quantum computing . Since the successful synthesis of graphene and its different analogs, main group based layered planar two‐dimensional (2D) materials have drawn a great deal of attention owing to their distinctive and tunable electronic, optoelectronic, and spin‐electronic properties . In addition, p‐electron based systems are important as they have a long spin relaxation time owing to the presence of weak spin‐orbit coupling .…”