Related papers: Localized Orbital Description of Electronic Struct…
Recent dramatic changes in the optical properties of LaH_{2+x} and YH_{2+x} films discovered by Huiberts et al. suggest their electronic structure is described best by a local model. Electron correlation is important in H^- -centers and in…
A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation…
Condensed matter physics is often concerned with determining the response of a solid to an external stimulus. This paper revisits and extends the microscopic formalism for calculating response coefficients -- here referred to as…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in…
We investigate the qualitative characteristics of a test particle attracted to an irregular elongated body, modeled as a non-homogeneous straight segment with a variable linear density. By deriving the potential function in closed form, we…
Anderson localization of classical waves in disordered media is a fundamental physical phenomenon that has attracted attention in the past three decades. More recently, localization of polar excitations in nanostructured metal-dielectric…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
Motivated by recent scanning tunneling microscopy experiments on surfaces of Bi$_{1-x}$Sb$_{x'}$\cite{yazdanistm,gomesstm} and Bi$_2$Te$_3$,\cite{kaptunikstm,xuestm} we theoretically study the electronic structure of a 3-dimensional (3D)…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
Electrons coupled to local lattice deformations end up in selftrapped localized molecular states involving their binding into bipolarons when the coupling is stronger than a certain critical value. Below that value they exist as essentially…
Density functional calculations of the electronic structure are used to elucidate the bonding of Li$_3$AlH$_6$. It is found that this material is best described as ionic, and in particular that the [AlH$_6$]$^{3-}$ units are not reasonably…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
In the earlier works, the electronic structure of the graphitic nanocone for the long distance from the tip was investigated. Here, we investigate the behaviour of the given nanostructure near the tip where in our approach hybridizations of…
Polar metals, commonly defined by the coexistence of polar crystal structure and metallicity, are thought to be scarce because the long-range electrostatic fields favoring the polar structure are expected to be fully screened by the…
Using methods of functional integration, and performing simple Gaussian integrals, I show that an interacting system of electrons can be bosonized in arbitrary dimensions, in terms of the electrostatic potential which mediates the…
Topological insulators in three dimensions are nonmagnetic insulators that possess metallic surface states as a consequence of the nontrivial topology of electronic wavefunctions in the bulk of the material. They are the first known…