A Janus CrSSe monolayer with interesting ferromagnetism.

The search for intrinsic half-metallic ferromagnetic (FM) monolayers with a high Curie temperature (), considerable magnetic anisotropy energy (MAE), and multiferroic coupling is key for the development of ultra-compact spintronics. Here, we have identified a new stable FM Janus monolayer, the tetrahedral CrSSe, through first-principles structural search calculations, which not only exhibits very interesting magnetoelectric properties with a high of 790 K, a large MAE of 0.622 meV per Cr, and robust half-metallicity, but also shows obvious ferroelasticity with a modest energy barrier of 0.

Emergent superconductivity in TaO at high pressures.

Tantalum (Ta) is an interesting transition metal that exhibits superconductivity in its elemental states. Additionally, several Ta chalcogenides (S and Se) have also demonstrated superconducting properties. In this work, we propose the existence of five high-pressure metallic Ta-O compounds (, TaO, TaO, TaO, TaO, and TaO), composed of polyhedra centered on Ta/O atoms.

An antiferromagnetic semiconducting FeCN monolayer with a large magnetic anisotropy and strong magnetic coupling.

Two-dimensional antiferromagnetic (AFM) materials with an intrinsic semiconductivity, a high critical temperature, and a sizable magnetic anisotropy energy (MAE) have attracted extensive attention because they show promise for high-performance spintronic nanodevices. Here, we have identified a new FeCN monolayer with a unique zigzag Fe chain through first-principles swarm structural search calculations. It is an AFM semiconductor with a direct band gap of 2.

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures.

Metal phosphides have triggered growing interest for their exotic structures and striking properties. Hence, within advanced structure search and first-principle calculations, several unprecedented Y-P compounds (e. g.

Semiconducting MnBmonolayer as a potential photovoltaic material.

Exploring new two-dimensional (2D) materials is of great significance for both basic research and practical applications. Although boron can form various 3D and 2D allotropes due to its ease of forming multi-center bonds, the coexistence of honeycomb and kagome boron structures has never been observed in any 2D material yet. In this article we apply first-principle swarm structural searches to predict the existence of a stable MnBstructure, consisting of a sandwich of honeycomb and kagome borophenes.