Multiferroic Tuning of Magnetic Anisotropy in MnTe Monolayer with Li/Na Adsorption.

Two-dimensional (2D) magnetic materials with tunable magnetic anisotropy energy (MAE) are of great scientific interest and hold immense promise for ultracompact spintronic devices with lower energy consumption and higher storage density. Here, we demonstrate a practical approach for manipulating MAE in layered MnTe through the alkali metal adsorption and ferroelectric (FE) polarization effect. Our results reveal colossal MAE values of up to -12.

Theoretical prediction of two-dimensional ferromagnetic MnX (X = As, Sb) with strain-controlled magnetocrystalline anisotropy.

Two-dimensional (2D) magnetic materials with large and tunable magnetocrystalline anisotropy (MCA) provide unique opportunities to develop various spintronic devices. We, herein, propose an experimentally feasible 2D material platform, MnX (X = As, Sb), which is a family of intrinsic ferromagnet. Using first-principles calculations, we show that 2D MnX (X = As, Sb) with a robust ferromagnetic ground state exhibits not only a large perpendicular magnetic anisotropy (PMA), but also significant strain-driven modulation behaviors under external biaxial strain.

Intrinsic ferromagnetism in two-dimensional 1T-MX monolayers with tunable magnetocrystalline anisotropy.

Two-dimensional (2D) ferromagnetic materials with tunable magnetocrystalline anisotropy (MCA) provide unique opportunities for developing the next-generation data-storage and information devices. Herein we systematically investigate the electronic and magnetic properties of the 1T-MX (M = Cr, Mn, Fe, Co; X = As, Sb) monolayers, and identify the stable 2D ferromagnets as well as their MCA energies. Notably, the results demonstrate that the biaxial strain and carrier doping effects have a significant influence on their magnetic behaviors.

Tunable magnetocrystalline anisotropy of two-dimensional FeGeTe with adsorbed 5d-transition metal.

The demand for ultra-compact spintronic devices with lower energy consumption and higher storage density requires two-dimensional (2D) magnetic materials with tunable magnetocrystalline anisotropy (MCA) energy. Employing first-principles calculations, we have investigated the influence of W atom adsorption and biaxial strain on the magnetic properties of layered FeGeTe. We demonstrate that the adsorption mode and applied strain play a critical role in determining their MCA.

Using quantum dynamics to study the effect of energy efficiency on the reactivity of the OH + DBr reaction.

We report a time-dependent, full dimensional, wave-packet calculation for the reaction of OH + DBr to examine the effect of the energy efficiency on the reactivity. This study shows that the vibrational excitations of the OH and DBr enhance the reaction. However, the rotational excitations of OH and DBr both hinder the reaction.

Toward lateral heterostructures with two-dimensional MoXH (X = As, Sb).

The development of two-dimensional (2D) lateral heterostructures (LHs) with the powerful tunability of electronic properties will be of great realistic significance for next-generation device applications. Herein, we report the novel 2D MoX2 and MoX2H2 (X = As or Sb) monolayer materials with excellent stability. Using first-principles calculations, we demonstrated that 2D MoX2 layers possess the metallic characteristic while the full surface hydrogenation effect would play a role in stabilizing the 2D lattices and lead to band gap openings of 0.

Time-dependent quantum wave packet study of the Ar+H2+→ArH(+)+H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A').

A new global potential energy surface for the ground electronic state (1(2)A') of the Ar+H2(+)→ArH(+)+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.