Related papers: Diamond-to-graphite transformation under hypersoni…
Exposure of highly oriented pyrolytic graphite to bromine vapor gives rise to in-plane charge conductivities which increase monotonically with intercalation time toward values (for ~6 at% Br) that are significantly higher than Cu at…
We study the magnetic field driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group…
The Nitrogen Vacancy color center (NV-) in diamond is of great interest for novel photonic applications. Diamond nano-photonic structures are often implemented using Focused-Ion-Beam (FIB) processing, leaving a damaged surface which has a…
Recent experiments report the existence of ferromagnetic and superconducting fluctuations in graphite at unexpectedly high temperatures. The interplay of disorder and interactions in a 2D graphene layer is shown to give rise to a rich phase…
The change in the energy of the moving heavy (charm and bottom) quarks due to field fluctuations present in the hot QCD medium has been studied. A finite quark chemical potential has been considered while modeling the hot QCD medium…
Van der Waals assembly enables exquisite design of electronic states in two-dimensional (2D) materials, often by superimposing a long-wavelength periodic potential on a crystal lattice using moir\'e superlattices. Here we show that…
Graphite, with many industrial applications, is one of the widely sought-after allotropes of carbon. The sp2 hybridized and thermodynamically stable form of carbon forms a layered structure with strong in-plane carbon bonds and weak…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the…
In heterostructures consisting of atomically thin crystals layered on top of one another, lattice mismatch or rotation between the layers results in long-wavelength moir\'e superlattices. These moir\'e patterns can drive significant band…
The nitrogen vacancy (NV) center is a defect in diamond whose spin state can be read optically by exploiting its photoluminescence or electrically by exploiting its charge generation rate under illumination, both of which being…
A novel type of photonic crystal formed by embedding a periodic array of constituent stacks of alternating graphene and dielectric discs into a background dielectric medium is proposed. The photonic band structure and transmittance of such…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Notwithstanding numerous density functional studies on the chemically induced transformation of multilayer graphene into a diamond-like film, a comprehensive convincing experimental proof of such a conversion is still lacking. We show that…
Graphite is the most widely used anode material in lithium-ion batteries with over 98% market share. However, despite its first application over 30 years ago, the lithium insertion processes and associated dynamics in graphite remain poorly…
Traditionally, all superhard carbon phases including diamond are electric insulators and all conductive carbon phases including graphite are mechanically soft. Based on first-principles calculation results, we report a superhard but…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…