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This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
The unusual electronic properties of single-layer graphene make it a promising material system for fundamental advances in physics, and an attractive platform for new device technologies. Graphene's spin transport properties are expected to…
We report on detailed microscopy studies of graphene and few-layer-graphene produced by mechanical exfoliation on various semi-conducting substrates. We demonstrate the possibility to prepare and analyze graphene on (001)-GaAs, manganese…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
The capacity to externally manipulate magnetic properties is highly desired from both fundamental and technological perspectives, particularly in the development of magnetoelectronics and spintronics devices. Here, using first-principles…
Attracted by the importance of new materials in nanotechnology area, this thesis develops this research field while deepening results. We started by introducing the more sophisticated simulation and calculation methods, such as the Monte…
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.…
The electromagnetic radiation of electrons in the corrugated graphene in the presence of the transport electric current in the ballistic regime is studied. Radiation of the similar nature can be observed in undulator and wiggler. We…
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene is to be implemented in electronic devices on…
It is important to understand the electronic interaction between single-walled carbon nanotubes (SWNTs) and graphene in order to use them efficiently in multifunctional hybrid devices. Here we deposited SWNT bundles on graphene-covered…
Graphene is a truly two-dimensional material with exceptional electronic, mechanical, and optical properties. As such, it consists of surface only and can be probed by the well developed surface-science techniques as, e.g., scanning…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
We show how the magnetization of nano-objects can be efficiently regulated. Several types of nanosystems are considered: magnetics nanomolecules, magnetic nanoclusters, polarized nanomolecules, and magnetic graphene. These nano-objects and…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of…
Nano-rippled graphene, a structurally modified graphene, presents a novel material with a large range of possible applications including sensors, electrodes, coatings, optoelectronics, spintronics and straintronics. In this work we have…
We study theoretically the properties of buckled graphene-like materials, such as silicene and germanene, in a strong perpendicular magnetic field and a periodic potential. We analyze how the spin-orbit interaction and the perpendicular…
The geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. Cases of compressive stress along the longer axis of a…
Graphene is a monoatomic layer of graphite with Carbon atoms arranged in a two dimensional honeycomb lattice configuration. It has been known for more than sixty years that the electronic structure of graphene can be modelled by…