相关论文: Stability and magnetization of free-standing and g…
Inspired by recent experimental realizations of two-dimensional (2D) metals and alloys, we theoretically investigate the stability and electronic properties of monolayer (ML) Fe-C compounds and pure Fe. According to our and others…
We present detailed ab initio study of structural and magnetic stability of a Fe-monolayer on the fcc(001) surface of iridium. The Fe-monolayer has a strong tendency to order antiferromagnetically for the true relaxed geometry. On the…
The mechanical behaviour of graphene flakes under both tension and compression is examined using a cantilever-beam arrangement. Two different sets of samples were employed involving flakes just supported on a plastic bar but also embedded…
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…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the…
Material structures containing tetrahedral FeAs bonds, depending on their density and geometrical distribution, can host several competing quantum ground states ranging from superconductivity to ferromagnetism. Here we examine structures of…
The small mass and atomic-scale thickness of graphene membranes make them highly suitable for nanoelectromechanical devices such as e.g. mass sensors, high frequency resonators or memory elements. Although only atomically thick, many of the…
The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to…
Strain-engineered graphene has garnered much attention recently owing to the possibilities of creating substantial energy gaps enabled by pseudo-magnetic fields. While theoretical works proposed the possibility of creating large-area…
We present a detailed study of the ground-state magnetic structure of ultrathin Fe films on the surface of fcc Ir(001). We use the spin-cluster expansion technique in combination with the relativistic disordered local moment scheme to…
Magnetic graphene-ribbon is a candidate for realizing future ultra high density 100 tera bit/inch2 class data storage media. In order to increase the saturation magnetization, first principles DFT analysis was done for Fe, Co, Ni-modified…
In this article we study the ferromagnetic behavior of ABC-stacked trilayer graphene. This is done using a nearest-neighbor tight-binding model, in the presence of long-range Coulomb interactions. For a given electron-electron interaction g…
Based on first principle calculations we have investigated the evolution of magnetism in free-standing monolayer FeSe with respect to lattice constant and magnetism in bulk FeSe. The computational results show that the magnetic order in…
We investigate the electronic and magnetic properties of FeSe monolayer on the anisotropic SrTiO$_3$ (110) surface. With compressive strain along $[1\bar{1}0]$ direction from the substrate, the monolayer FeSe possesses a staggered bipartite…
A suspended layer made up of ferromagnetically ordered spins could be created between two mono/multilayer graphene through intercalation. Stability and electronic structure studies show that, when fluorine molecules are intercalated between…
We investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between graphene (Gr) and Ir(111). The challenging task to avoid Fe-C solubility and Fe-Ir intermixing has been achieved with atomic controlled Fe…
The deformation and fracture behaviour of one-atom-thick mechanically exfoliated graphene has been studied in detail. Monolayer graphene flakes with different lengths, widths and shapes were successfully prepared by mechanical exfoliation…
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,…
Experiments have confirmed that double monolayer graphene cannot generate finite temperature electron-hole superfluidity. This has been shown to be due to very strong screening of the electron-hole pairing attraction. The linear dispersing…