Related papers: Designing Fe Nanostructures at Graphene/h-BN Inter…
Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to a large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and to close-packed surfaces of fcc-Ni(111) and…
Graphene plasmons were predicted to possess ultra-strong field confinement and very low damping at the same time, enabling new classes of devices for deep subwavelength metamaterials, single-photon nonlinearities, extraordinarily strong…
We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…
The electronic properties of moir\'e heterostructures depend sensitively on the relative orientation between layers of the stack. For example, near-magic-angle twisted bilayer graphene (TBG) commonly shows superconductivity, yet a TBG…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
Despite a clear demonstration of bistability in spin-crossover (SCO) materials, the absence of long-range magnetic order and poor electrical conductivity limit their prospect in spintronic and nanoelectronic applications. Intending to…
Using nanoparticles to impart extrinsic rippling in graphene is a relatively new method to induce strain and to tailor the properties of graphene. Here we study the structure and elastic properties of graphene grown by chemical vapour…
Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…
The success of graphene for nanopore DNA sequencing has shown that it is possible to explore other potential single-atom and few-atom thick layers of elemental 2D materials beyond graphene (e.g., phosphorene and silicene). Using density…
Electron-electron interaction is fundamental in condensed matter physics and can lead to composite quasiparticles called plasmarons, which strongly renormalize the dispersion and carry information of electron-electron coupling strength as…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
Interface interactions in 2D vertically stacked heterostructures play an important role in optoe-lectronic applications, photodetectors based on graphene/InSe heterostructures had shown promising performance nowadays. However, nonlinear…
New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the…
Interfaces in FeCoB/MgO/FeCoB magnetic tunnel junction play a vital role in controlling their magnetic and transport properties for various applications in spintronics and magnetic recording media. In this work, interface structures of a…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
Adsorption of Fe on the rutile (110)-surface is investigated by means of {\it ab initio} density functional theory calculations. We discuss the deposition of single Fe atoms, an increasing Fe coverage, as well as the adsorption of small Fe…
The possibility of designing nanoelectromechanical systems (NEMS) based on relative motion or vibrations of graphene layers is analyzed. Ab initio and empirical calculations of the potential relief of interlayer interaction energy in…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…