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Enabling temperature dependent experiments in Atomic Force Microscopy is of great interest to study materials and surface properties at the nanoscale. By studying Curie temperature of multiferroic materials, temperature based phase…
An increase in the efficiency of sampling from Boltzmann distributions would have a significant impact on deep learning and other machine-learning applications. Recently, quantum annealers have been proposed as a potential candidate to…
Motivated by recent experiments [1-3] we calculate the thermopower of graphene incorporating the energy dependence of various transport scattering times. We find that scattering by screened charged impurities gives a reasonable explanation…
The ability to probe a materials electromechanical functionality on the nanoscale is critical to applications from energy storage and computing to biology and medicine. Voltage modulated atomic force microscopy (VM-AFM) has become a…
In nature adaptive coloration has been effectively utilized for concealment and signaling. Various biological mechanisms have evolved that can tune the reflectivity for visible and ultraviolet light. These examples inspire many artificial…
We show that thin dielectric films can be used to enhance the performance of passive atomic mirrors by enabling quantum reflection probabilities of over 90% for atoms incident at velocities ~1 mm/s, achieved in recent experiments. This…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
Two-dimensional materials (2DMs) are fundamentally electro-mechanical systems. Their environment unavoidably strains them and modifies their quantum transport properties. For instance, a simple uniaxial strain could completely turn off the…
At low energies, electrons in doped graphene sheets are described by a massless Dirac fermion Hamiltonian. In this work we present a semi-analytical expression for the dynamical density-density linear-response function of noninteracting…
Graphane is obtained by perfectly hydrogenating graphene. There exists an intermediate material, partially hydrogenated graphene (which we call \textit{hydrographene}), interpolating from pure graphene to pure graphane. It has various…
Self-heating is a severe problem for high-power GaN electronic and optoelectronic devices. Various thermal management solutions, e.g. flip-chip bonding or composite substrates have been attempted. However, temperature rise still limits…
The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML $=…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
X-ray calorimetric sample platforms combining specific heat and synchrotron x-ray measurements provide a powerful means to investigate fundamental material properties. Calorimeter cell designs featuring a compact heater and thermometer…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…