Related papers: Localized Orbital Description of Electronic Struct…
Localized roll patterns are structures that exhibit a spatially periodic profile in their center. When following such patterns in a system parameter in one space dimension, the length of the spatial interval over which these patterns…
We demonstrate that nontrivial multiband topological invariants of electronic wavefunctions can be revealed through orbital magnetization responses to external magnetic fields. We find that decomposing orbital magnetization into energetic…
We exhibit algorithms for calculating Tits' buildings and orbits of vectors in a lattice $L$ for certain subgroups of $\operatorname{O}(L)$. We discuss how these algorithms can be applied to understand the configuration of boundary…
Understanding deformation in polycrystalline metals is critical to use them in high-value high-risk applications. We present in-situ characterisation of plastic deformation of zirconium, a hexagonal closed packed (HCP), metal. Analysis of…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
Ternary semiconducting or metallic half-Heusler compounds with an atomic composition 1:1:1 are widely studied for their flexible electronic properties and functionalities. Recently, a new material property of half-Heusler compounds was…
As the periodicity in crystalline materials creates the optimal condition for electronic delocalization, one might expect that in partially crystalline conjugated polymers delocalization is impeded by intergrain transport. However, for the…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
The emergence of the orbital degree of freedom in modern orbitronics offers a promising alternative to heavy metals for the efficient control of magnetization. In this context, identifying interfaces that exhibit orbital-momentum locking…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
We calculate numerically the periodic orbits of pseudointegrable systems of low genus numbers $g$ that arise from rectangular systems with one or two salient corners. From the periodic orbits, we calculate the spectral rigidity…
Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…
Periodic driving of particles can create crystalline structures in their dynamics. Such systems can be used to study solid-state physics phenomena in the time domain. In addition, it is possible to realize photonic time crystals and to…
Depolarization dyadics play a central role in theoretical studies involving scattering from small particles and homogenization of particulate composite materials. Closed-form expressions for depolarization dyadics have been developed for…
A method for modeling the full steady-state and small-signal behavior of practical capacitive structures, such as metal-insulator-metal capacitors, diodes, and transistors, is presented. Simple lumped element models fail to properly…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…
The iterative perturbation theory of the dynamical mean field theory is generalized to arbitrary electron occupation in case of multi-orbital Hubbard bands. We present numerical results of doubly degenerate Eg bands in a simple cubic…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…