Related papers: Absence of stable atomic structure in fluorinated …
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent…
The local magnetic anisotropy of a typical crystalline compound is usually attributed to the combined effect of crystal electric fields and spin-orbit coupling. We show that this simple local picture is transformed in heavy-fermion…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…
Graphane is a two-dimensional system consisting of a single planar layer of fully saturated (sp$^3$ hybridization) carbon atoms with H atoms attached to them in an alternating pattern (up and down with relation to the plane defined by the…
Graphene is a unique two-dimensional material with rich new physics and great promise for applications in electronic devices. Physical phenomena such as the half-integer quantum Hall effect and high carrier mobility are critically dependent…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…
The physical processes occurring in the presence of disorder: point defects, grain boundaries, etc. may have detrimental effects on the electronic properties of graphene. Here we present an approach to reveal the grain structure of graphene…
The current efforts to fabricate non-volatile magnetic recording media with a high areal density is deteriorated by the increasing temporal instability of the stored information. If the stored energy per magnetic particle competes with the…
The intrinsic structural metastability in cuprate high T$_c$ materials, evidenced in a checker-board domain structure of the CuO$_2$ planes, locally breaks translational and rotational symmetry. Dynamical charge - deformation fluctuations…
Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is…
We analyze the origin of spin-orbit coupling (SOC) in fluorinated graphene using Density Functional Theory (DFT) and a tight-binding model for the relevant orbitals. As it turns out, the dominant source of SOC is the atomic spin-orbit of…
We analyze a manifestation of the partial ordering transition of adatoms on graphene in resistivity measurements. We find that Kekule mosaic ordering of adatoms increases sheet resistance of graphene, due to a gap opening in its spectrum,…
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…