相关论文: Two-dimensional Iron Monocarbide with Planar Hyper…
We predict a new family of two-dimensional (2D) rare earth monochalcogenide materials MX (M = Sc, Y; X = S, Se, Te). Based on first-principles calculations, we confirm their stability and systematically investigate their mechanical…
Monolayer FeSe grown on SrTiO$_3$ (FeSe/STO) is an interfacial high temperature superconductor distinctively different from bulk FeSe. Due to the fragility of this two-dimensional system in the atmosphere, the investigation of its intrinsic…
For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-binding model by fitting the band structures. The three t2g-symmetry orbitals of the five Fe 3d…
The atomic structures, electronic band structures and magnetic properties of monolayer FeSe and FeSe$_{0.5}$Te$_{0.5}$ of different configurations have been systematically investigated via first-principles calculations with the inclusion of…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
Theoretical predictions have lead to the experimental synthesis of new low dimensional layered structures. Herein we show for the very first time that compounds of carbon monosulfide exhibit a great variety of layered nanostructures, such…
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to…
Fe$_3$GeTe$_2$ attracts significant attention due to technological perspectives of realizing room temperature ferromagnetism in two-dimensional materials. Here we show that due to structural peculiarities of the Fe$_3$GeTe$_2$ monolayer,…
We present a detailed ab initio study of the electronic structure and magnetic order of an Fe monolayer on the Ir(001) surface covered by adsorbed oxygen and hydrogen. The results are compared to the clean Fe/Ir(001) system, where recent…
Two-dimensional (2D) magnetoelectric multiferroics are promising multifunctional materials for miniaturized logic and memory devices. Herein, we explore the effectiveness of strain-engineering for tuning the properties of a recently…
We predict that monolayer FeCl$_2$ is a two-dimensional piezoelectric ferromagnet (PFM) with easy-axis magnetism and a Curie temperature of 260 K. Our ab-initio calculations combined with data mining reveal 2H-FeCl$_2$ as the only easy-axis…
Long before the recent fascination with two-dimensional materials, the critical behaviour and universality scaling of phase transitions in low-dimensional systems has been a topic of great interest. Particularly intriguing is the case of…
We present a new approach to study the magnetic phase stability of magnetic overlayers on nonmagnetic substrates. The exchange integrals among magnetic atoms in the overlayer are estimated in the framework of the adiabatic approximation and…
Flat-band in twisted graphene bilayer has garnered widespread attention, and whether flat-bands can be realized in carbon monolayer is an interesting topic worth exploring in condensed matter physics. In this work, we demonstrate that,…
Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which, inspires us to seek superconductivity in their mixture. Here we…
Here, we have identified the monolayer phase of Bi2O2Se as a promising two-dimensional semiconductor with ultra-high carrier mobility and giant electric polarization. Due to the strong reconstruction originated from the interlayer…
We demonstrate that it is possible to rationally incorporate both an isolated flat band, and the physics of zero dimensions (0D), one dimension (1D), and two dimensions (2D) in a single 2D material. Such unique electronic properties are…
Electronic transitions of jet-cooled FeC$_n$ clusters ($n = 3 - 6$) were measured between 230 and 300 nm by a mass-resolved 1+1 resonant two-photon ionization technique. Rotational profiles were simulated based on previous calculations of…
Two-dimensional (2D) ferromagnetic materials with high Curie temperature ($T_{\rm c}$) and large magnetic anisotropy energy (MAE) are critical for nanoscale spintronics but remain rare. We propose, via first-principles calculations, that…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…