Related papers: Stable Half-Metallic Monolayers of FeCl$_2$

Ce(O,F)Sb(S,Se)2 single crystals were successfully grown using a CsCl/KCl flux method. The obtained crystals have a plate-like shape with the typical size of 1-2 mm and well-developed ab-plane, which enables X-ray single crystal structural…

I present first principles calculations of the phonon dispersions of TiSe$_2$ in the $P\overline{3}c1$ phase, which is the currently accepted low-temperature structure of this material. They show weak instabilities in the acoustic branches…

A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…

It was observed recently (K. Shigekawa et al, PNAS 116, 2470 (2019)) that while monolayer iron chalcigenide FeSe on SrTiO3 (STO) substrate has a very high critical temperature, its chemical and structural "twin" material FeS=STO has a very…

Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…

Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…

A two-dimensional scandium monochloride sheet was investigated by using density functional theory. It could be exfoliated from a known bulk material with a cleavage energy slightly lower than that of graphene. The sheet has a ferromagnetic…

Recent experiments revealed that monolayer $\alpha$-RuCl$_3$ can be obtain by chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this present paper, the…

The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…

Isolation and characterization of mechanically exfoliated black phosphorus flakes with a thickness down to two single-layers is presented. A modification of the mechanical exfoliation method, which provides higher yield of atomically thin…

2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices…

We suceeded in the preparation of polycrystalline Ca_2FeReO_6 which has a Curie temperature of 540 K, the highest value of all magnetic perovskites investigated up to now. This material has been characterised by X-ray and neutron powder…

Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…

Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule'…

Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…

The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…

Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…

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…

We report the structural and magnetic behavior of single phase inverse Heusler alloys Cr$_2$Co$_{(1-x)}$Cr$_x$Al ($x = $ 0, 0.2, 0.4) using x-ray diffraction (XRD), Raman spectroscopy, isothermal magnetization, and magnetic susceptibility…

We show the successful intercalation of large area (1 cm$^2$) epitaxial few-layer graphene grown on 4H-SiC with FeCl$_3$. Upon intercalation the resistivity of this system drops from an average value of $\approx 200 \ \Omega/sq$ to $\approx…