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Molecular vibrations play a key role in magnetic relaxation processes of molecular spin qubits as they couple to spin states, leading to the loss of quantum information. Direct experimental determination of vibronic coupling is crucial to…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
A distant-neighbor quantum-mechanical method is used to study the nonlinear optical wave mixing in graphene nanoflakes (GNFs), including sum- and difference-frequency generation, as well as four-wave mixing. Our analysis shows that…
We investigated Raman spectra of single-layer and multi-layer graphene under ultraviolet laser excitation at the wavelength of 325 nm. It was found that while the G peak of graphene remains pronounced in UV Raman spectra, the 2D band…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
Research in semiconductor physics has advanced to the study of two-dimensional (2D) materials where the surface controls electronic transport. A scanning probe microscope (SPM) is an ideal tool to image electronic motion in these devices by…
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix…
We demonstrate continuous-frequency electric field measurements of high-intensity microwaves via optical spectroscopy in a small atomic vapor cell. The spectroscopic response of a room-temperature rubidium atomic vapor in a glass cell is…
Patterning of graphene into micro- and nano-ribbons allows for the tunability in emerging fields such as flexible electronic and optoelectronic devices, and is gaining interest for the production of more efficient reinforcement for…
We present a spectroscopic method which utilizes virtual photons to selectively measure the electronic structure of the top-most atomic layer. These virtual photons are created when incident positrons transition from vacuum states to bound…
This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
Electronic instabilities at the crossing of the Fermi energy with a Van Hove singularity in the density of states often lead to new phases of matter such as superconductivity, magnetism or density waves. However, in most materials this…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
In this work we explore mechanical properties of graphene samples of variable thickness. For this purpose, we coupled a high pressure sapphire anvil cell to a micro-Raman spectrometer. From the evolution of the G band frequency with stress…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
The tuning of electrical circuit resonance with a variable capacitor, or varactor, finds wide application with the most important being wireless telecommunication. We demonstrate an electromechanical graphene varactor, a variable capacitor…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes…