Related papers: The planar-to-tubular structural transition in bor…
It is known that rare-gas or metal clusters absorb incident laser energy very efficiently. However, due to the intricate dependencies on all the laser and cluster parameters it is difficult to predict under which circumstances ionization…
Dissipative structures are the result of spontaneous symmetry breaking in a dynamic open system, which is induced by either the nonlinear effect or loss fluctuations. While optical temporal dissipative solitons in nonlinear Kerr cavities…
The optical properties of a hexagonal Boron Nitride (BN) monolayer across the UV spectrum are studied by tuning its planar buckling. The strong $\sigma\text{-}\sigma$ bond through sp$^2$ hybridization of a flat BN monolayer can be changed…
We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag…
We perform linear and non-linear photon absorption calculations in topological insulator ultra-thin films on a substrate. Due to the unique band structure of the coupled topological surface states, novel features are observed for suitable…
We observe toroidal response from a planar metamaterial comprised of asymmetric split ring resonators (ASRRs). It is showed that a toroidal-molecule can be constructed through rational arrangement of planar ASRRs as meta-atoms via…
An $\it{ab \,\, initio}$ based fully microscopic approach is applied to study the nonlinear optical response of bulk Tellurium. The structural and electronic properties are calculated from first principles using the shLDA-1/2 method within…
Photoabsorption cross sections of small sodium cluster cations (Na$_n^+$, n=3,5,7 and 9) were calculated at various temperatures with the time-dependent local-density-approximation (TDLDA) in conjunction with ab initio molecular dynamics…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Topological insulators in the Bi2Se3 family have an energy gap in the bulk and a gapless surface state consisting of a single Dirac cone. Low frequency optical absorption due to the surface state is universally determined by the fine…
In this paper, we report on the optical absorption in porous silicon. We model the absorption process assuming that porous silicon is a pseudo 1D material system having a distribution of band gaps. We show that in order to explain the…
Metasurface based super absorbers exhibit near unity absorbance. While the absorption peak can be tuned by the geometry/size of the sub-wavelength resonator, broadband absorption can be obtained by placing multiple resonators of various…
Structure of monolayers built during adsorption process is strongly related to the properties of adsorbed particles. The most important factor is their shape. For example, adsorption of elongated molecules on patterned surfaces may produce…
In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…
In the course of investigations of thermal neutron detection based on mixtures of $^{10}$BF$_3$ with other gases, knowledge was required of the photoabsorption cross sections of $^{10}$BF$_3$ for wavelengths between 135 and 205 nm. Large…
Modeling of ion-implanted boron redistribution in silicon crystals during low-temperature annealing with a small thermal budget has been carried out. It was shown that formation of "tails"' in the low-concentration region of impurity…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Evolutionary algorithm is combined with full-potential ab-initio calculations to investigate conformational space of (MoS$_2$)$_n$ and (MoSe$_2$)$_n$ (n=1-10) nanoclusters and to identify the lowest energy structural isomers of these…
Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…
We present linear response theories in the continuum capable of describing photoionization spectra and dynamic polarizabilities of finite systems with no spatial symmetry. Our formulations are based on the time-dependent local density…