相关论文: Transition metal impurity-induced generation of pl…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…

The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…

We study the collective electronic excitations in metallic single- and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers…

The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…

The selective optical detection of individual metallic nanoparticles (NPs) with high spatial and temporal resolution is a challenging endeavour, yet is key to the understanding of their optical response and their exploitation in…

Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…

A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…

Dye doped liquid crystal (LC) microdroplets exhibit tunable optical resonances modulated by size, shape, temperature, and external perturbations. When a dye-doped nematic microdroplet is coupled to a gold nanoparticle cluster, near-field…

Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…

A periodic plasmonic meta-material was studied using finite-difference time domain (FDTD) method to investigate the influence of neighboring particles on the near unity optical absorptivity. The meta-material was constructed as a silver…

Plasmonic devices, fundamental to modern nanophotonics, exploit resonant interactions between light and free electrons in metals to achieve enhanced light trapping and electromagnetic field confinement. However, modeling their complex,…

Time-dependent density-functional theory (TDDFT) often successfully reproduces excitation energies of finite systems, already in the adiabatic local-density approximation (ALDA). Here we show for prototypical molecular materials, i.e.,…

We apply interferometric picometrology to measure the complex refractive index and dielectric properties of ultra-thin gold films as a continuous function of thickness from 0.2 nm to 10 nm deposited on thermal oxide on silicon. Three…

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…

We present full quantum mechanical calculations of the hybridized plasmon modes of two nanowires at small separation, providing real space visualization of the modes in the transition from the classical to the quantum tunneling regime. The…

Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…