Two-dimensional ferroelastic and ferromagnetic NiOX (X = Cl and Br) with half-metallicity and a high Curie temperature.

Two-dimensional (2D) multiferroic materials with distinctive properties, such as half-metallicity, high Curie temperature (), and magnetoelastic coupling, hold potential applications in novel nanoscale spintronic devices, but they are rare. Using density functional theory (DFT) calculations and evolutionary algorithms, we identify new types of 2D NiOX (X = F, Cl and Br) monolayers that are stable in energy, dynamics, thermodynamics, and mechanics. Among them, NiOF is an indirect-gap antiferromagnetic (AFM) semiconductor, while NiOCl and NiOBr are half-metallic materials with ferromagnetic (FM) ordering with a of 671 and 692 K and in-plane magnetic anisotropy energies (MAEs) of 541 and 609 μeV per Ni along the -axis and -axis, respectively.

Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting.

Based on density functional theory (DFT) calculations, we systematically investigate the structural stabilities, mechanical, electronic, and optical properties of an unexplored kind of two-dimensional (2D) material IrX (X = Cl, Br, I) monolayers. Calculations reveal that IrX monolayers have low cleavage energies, making them feasible to be extracted from their 3D layered bulk counterparts, and possess excellent energetic, dynamical, mechanical, and thermodynamic stabilities. The calculated band gaps fall in the range from 1.

Large exciton binding energy, superior mechanical flexibility, and ultra-low lattice thermal conductivity in BiImonolayer.

The exciton binding energy, mechanical properties, and lattice thermal conductivity of monolayer BiIare investigated on the basis of first principle calculation. The excitation energy of monolayer BiIis predicted to be 1.02 eV, which is larger than that of bulk BiI(0.

Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy.

On the basis of density functional theory, we predicted that Janus CrTeI and CrSeBr monolayers possess highly energetic, dynamical, and mechanical stability. Due to noncentral symmetry, the two monolayers exhibit vertical piezoelectricity with large piezoelectric coefficients d31 (1.745 and 1.

Theoretical discovery of novel two-dimensional V-N binary compounds with auxiticity.

Auxetic materials, which possess a negative Poisson's ratio (NPR), have been a hot topic in materials science research. Through atomistic simulations, we theoretically rediscover a few novel two-dimensional (2D) VA-nitride (VA-N) binary compounds with δ-phosphorene-like structures. The structures in the δ-phase (except for δ-PN) exhibit better stability in terms of energy, thermodynamics, and mechanics with respect to their counterparts in the α- and β-phases.

A first-principles study of the SnO monolayer with hexagonal structure.

We report the structural, electronic, magnetic, and elastic properties of a two-dimensional (2D) honeycomb stannic oxide (SnO) monolayer based on comprehensive first-principles calculations. The free-standing and well-ordered 2D centered honeycomb SnO (T-SnO) monolayer with D point-group symmetry has good dynamical stability, as well as thermal stability at 500 K. The T-SnO monolayer is a nonmagnetic wide-bandgap semiconductor with an indirect bandgap of 2.

Half-metallic and magnetic properties in nonmagnetic element embedded graphitic carbon nitride sheets.

We have investigated the structures, electronic structures and magnetic properties of the triazine-based g-C3N4 (gt-C3N4) monolayer doped with B, Al, and Cu atoms based on density functional theory using ab initio calculations. The B atom prefers to be situated at the center of the triazine ring, whereas the Al and Cu atoms tend to be located above the center of the triazine ring. The doping at the interstitial sites results in nonplanar structures which are thermodynamically stable.

Effect of hyperbaric oxygen on demineralized bone matrix and biphasic calcium phosphate bone substitutes.

Objectives: The aim of this study was to assess the possible effect of hyperbaric oxygen (HBO) on the healing of critical-sized defects that were grafted with demineralized bone matrix (DBM) combined with Pluronic F127 (F127) to form a gel or putty, or a commercially available biphasic calcium phosphate (BCP), mixed either with blood or F127 to form a putty.

Study Design: Twenty New Zealand White rabbits were randomly divided into 2 groups of 10 animals each. Bilateral 15-mm calvarial defects were created in the parietal bones of each animal, resulting in 40 critical-sized defects.