2D auxetic material with intrinsic ferromagnetism: a copper halide (CuCl₂) monolayer

Abstract

The discovery of ferromagnetism in monolayer transition metal halides exemplified by CrI3 has opened a new venue in the field of two-dimensional (2D) magnetic materials, and more such 2D materials...

Exploring a novel two-dimensional metallic Y4C3 sheet applied as an anode material for sodium-ion batteries

“…The swarm-intelligence structure search method as implemented in the CALYPSO code 22 was adopted and employed here to search for potential new 2D Y-C structural candidates, to find stable or metastable structures depending on the given chemical composition, and its effectiveness has been verified by a large number of applications. [23][24][25][26][27][28][29][30][31] A vacuum layer of about 20 Å was set to avoid interaction between adjacent layers. The geometrical optimizations and electronic structure calculations within the generalized gradient approximation (GGA) 26 were performed at the level of density functional theory (DFT) using the Vienna Ab initio Simulation Package (VASP).…”

“…[23][24][25][26][27][28][29][30][31] A vacuum layer of about 20 Å was set to avoid interaction between adjacent layers. The geometrical optimizations and electronic structure calculations within the generalized gradient approximation (GGA) 26 were performed at the level of density functional theory (DFT) using the Vienna Ab initio Simulation Package (VASP). 27,28 The electron projector augmented wave (PAW) 32 potentials of Y and C treated 4d 1 5s 2 and 2s 2 2p 2 electrons as the valence electrons, respectively.…”

A Janus CrSSe monolayer with interesting ferromagnetism

“…1a, c, d and Table S1, ESI †) with a basic building block of a tetrahedral CrS 2 Se 2 motif, which is isostructural to d-SiO 2 , 66 tetra-MnN 2 and CuCl 2 . 67,68 More interestingly, the S and Se atoms that share vertices in the tetrahedra are arranged perpendicularly on the two sides of the Cr atom layer along the x-and y-axis, whereby the CrSSe monolayer has a typical Janus structure (i.e., out-of-plane asymmetry). Its unit cell parameters are nearly equivalent (i.e., a = 3.58 Å and b = 3.65 Å).…”

A semiconductor Sc2S3 monolayer with ultrahigh carrier mobility for UV blocking filter application

“…26,27 The effectiveness of this method had been verified by many previous works involved in various systems and compounds. [28][29][30][31][32][33][34][35][36] The calculations related to the electronic structure were carried out using density functional theory (DFT) 37 with the Perdew-Burke-Ernzerhof (PBE) 38 functional, which was applied in the Vienna ab initio simulation package (VASP). 39,40 The relationships between valence electrons and ions were described via Projector-augmented wave (PAW) 41 pseudopotentials.…”