相关论文: Transition metal impurity-induced generation of pl…
Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic materials with unique electronic properties - to electron…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in $R_2$Ir$_2$O$_7$ ($R$=Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating…
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to their strongly multimodal character and…
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Multipolar plasmon oscillation frequencies and corresponding damping rates for nanospheres formed of the simplest free-electron metals are studied. The possibility of controlling plasmon features by choosing the size and dielectric…
We present a study showing cooperative behavior of light emitting quantum dots at room temperature, with large increases in radiative decay rates and efficiencies, in the presence of small gold nanoparticles (1.5 - 4 nm radii) in low…
The physics of electrons, photons, and their plasmonic interactions changes greatly when one or more dimensions are reduced down to the nanometer scale. For example, graphene shows unique electrical, optical, and plasmonic properties, which…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
Tuning of the electronic properties of pre-synthesized colloidal semiconductor nanocrystals (NCs) by doping plays a key role in the prospect of implementing them in printed electronics devices such as transistors, and photodetectors. While…
The ability to modulate light at high speeds is of paramount importance for telecommunications, information processing, and medical imaging technologies. This has stimulated intense efforts to master optoelectronic switching at visible and…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an anomalously high number of atoms i.e. in the range 12-14.…
First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of…
This paper presents theory and finite-difference time-domain (FDTD) calculations for a single and arrays of sub-wavelength cylindrical holes in metallic films presenting large transmission. These calculations are in excellent agreement with…
The present paper deals with the systematic growth of plasmonic gold nanoparticles (Au NPs) on molybdenum disulphide (MoS$_2$) nanosheets as well as the effect of Au NPs on the optical and magnetic properties. The crystalline nature of the…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…