Related papers: Localized Orbital Description of Electronic Struct…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
The modern expressions for polarization $\P$ and orbital magnetization $\M$ are $\k$-space integrals. But a genuine bulk property should also be expressible in $\r$-space, as unambiguous function of the ground-state density matrix,…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
A simple electrodynamic model for describing the behavior of a skeletal matter composed of magnetized, electrically conducting thin rods (1D magnetic dipoles) is proposed. It is aimed at modeling the self-assembling of a skeletal matter…
Angle resolved photoemission spectroscopy is used to observe changes in the electronic structure of bulk-doped topological insulator Cu$_x$Bi$_2$Se$_3$ as additional copper atoms are deposited onto the cleaved crystal surface. Carrier…
We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center is used to…
The cuprate material BSCCO-2212 is believed to be doped by a combination of cation switching and excess oxygen. The interstitial oxygen dopants are of particular interest because scanning tunnelling microscopy (STM) experiments have shown…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
The localization length of a low energy tightly bound electron-hole pair (excitons) is calculated by exact diagonalization for small interacting disordered systems. The exciton localization length (which corresponds to the thermal…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
In this article, we systematically explore several key properties of electronic states in helical materials systems, including the inheritance of orbital angular momentum (OAM) from local atomic orbitals to the entire helical structure, the…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…
In solids, crystal field splitting refers to the lifting of atomic orbital degeneracy by the surrounding ions through the static electric field. Similarly, we show that the degenerated $d$ orbitals, which were derived in the harmonic…
Amongst the various fascinating types of material behavior featured by magnetic gels and elastomers are magnetostrictive effects. That is, deformations in shape or changes in volume are induced from outside by external magnetic fields.…
The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…