相关论文: Enhanced angular overlap model for f-electron non-…

An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are…

A study for checking validity of the auxiliary field method (AFM) is made in quantum mechanical four-fermi models which act as a prototype of models for chiral symmetry breaking in Quantum Electrodynamics. It has been shown that AFM,…

The development of novel transparent conducting materials (TCMs) is essential for enhancing the performance and reducing the cost of next-generation devices such as solar cells and displays. In this research, we focus on the…

The properties of UO$_{2}$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of…

Plasmons facilitate a strong confinement and enhancement of near-field light, offering exciting opportunities to enhance nonlinear optical responses at the nanoscale. However, despite significant advancements, the electrically tunable range…

Hexagonal layered crystalline materials, such as graphene, boron nitride, tungsten sulfate, and so on, have attracted enormous attentions, due to their unique combination of atomistic structures and superior thermal, mechanical, and…

Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…

This research thesis presents a novel higher-order spectral element method (SEM) formulated in cylindrical coordinates for analyzing electromagnetic fields in waveguides filled with complex anisotropic media. In this study, we consider a…

This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…

The band gap of alkali halides, alkaline-earth oxides, Al2O3 and SiO2 crystals has been calculated using the Perturbed-Ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways:…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

We experimentally demonstrate the orbital angular momentum (OAM) conversion by the coupled nonlinear optical processes in a quasi-periodically poled LiTaO3 crystal. In such crystal, third-harmonic generation (THG) is realized by the coupled…

Antiferromagnetic (AFM) FePS3 has gained significant interest recently for its potential applications in spin-related devices. A single layer is comprised of a honeycomb network, stabilized by long-range spin-exchange interactions, with a…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…

An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…

Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Non-centrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose…

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…

We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…

Optical orbital angular momentum (OAM) provides an additional dimension for photons to carry information in high-capacity optical communication. Although the practical needs have intrigued the generations of miniaturized devices to…