Related papers: Structural relaxation due to electronic correlatio…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
We examine electron-electron mediated relaxation following excitation of a correlated system by an ultrafast electric field pump pulse. The results reveal a dichotomy in the temporal evolution as one tunes through a Mott metal-to-insulator…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…
We report a first principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane wave pseudopotential method. We find large atomic relaxations for the first several atomic layers near the…
Rare-earth nickelates exhibit a metal-insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative theoretical description of this coupled electronic-structural…
The topological insulator and strong electronic correlation effect are two important subjects in the frontier studies of modern condensed matter physics. A topological insulator exhibits a unique pair of surface conduction bands with the…
We examine structural relaxation in a supercooled glass-forming liquid simulated by NVE molecular dynamics. Time correlations of the total kinetic energy fluctuations are used as a comprehensive measure of the system's approach to the…
The relation between the incommensurability observed in neutron scattering experiments in bilayer cuprate superconductors and the electronic structure is investigated. It is found that the observed incommesurability pattern, as well as its…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
A theory of electron spin relaxation in semiconducting carbon nanotubes is developed based on the hyperfine interaction with disordered nuclei spins I=1/2 of $^{13}$C isotopes. It is shown that strong radial confinement of electrons…
A complete understanding of the mechanisms for dielectric relaxation in relaxor ferroelectrics remains elusive. We used a structural refinement framework that integrates several types of experimental data to identify the nanoscale…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…
Concise and powerful mathematical descriptions of the interplay of spin and charge degrees of degrees of freedom with crystal lattice fluctuations are of extreme importance in materials science. Such descriptions allow structured approaches…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
We report neutron scattering measurements of the structural correlations associated with the apparent relaxor transition in K$_{1-x}$Li$_x$TaO$_3$ for $x=0.02$ (KLT(0.02)). This compound displays a broad and frequency-dependent peak in the…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…
We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the…