Related papers: Universal correlation between electronic factors a…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
Topological defects are crucial to the thermodynamics and structure of condensed matter systems. For instance, when incorporated into crystalline membranes like graphene, disclinations with positive and negative topological charge…
Elastic electromagnetic form factors of nucleons are investigated both for the time-like and the space-like momentums by using the unsubtracted dispersion relation with QCD constraints. It is shown that the calculated form factors reproduce…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…
We investigate low-temperature electronic states of the series of organic conductors $\beta^{\prime\prime}$-(BEDT-TTF)$_4$[(H$_3$O)M(C$_2$O$_4$)$_3$]G, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, and M and G represent trivalent…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
Electron scattering Coulomb form factors for the single-particle quadrupole transitions in $p$-shell $^{10}$B nucleus have been studied. Core polarization effects are included through a microscopic theory that includes excitations from the…
We investigate the decays $B_c^- \rightarrow D_{s}^{(*)-}\ell^+\ell^-$ and $B_c^- \rightarrow D_{s}^{(*)-}\nu\bar{\nu}$ within the Standard Model (SM), employing perturbative QCD form factors that are sensitive to the wave functions of…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
As a consequence of the Ward identity for hadronic matrix elements, we find relations between the differential decay rates of semileptonic decay modes with the underlying quark-level transition $b\rightarrow c\tau \nu$, which are valid in…
The brittleness or ductility of metals has long been attributed to their elastic constants, with high Poisson ratio, or equivalently high Pugh ratio, favoring greater ductility. Growing evidence links ductility with their electronic…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
Because of the potentially large number of important applications of nonlinear optics, researchers have expended a great deal of effort to optimize the second-order molecular nonlinear-optical response, called the hyperpolarizability. The…
We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_{1-x}C_{x})_{2} alloys as a function of x with 0\leq x\leq 0.3. Our density-functional-based approach uses coherent-potential…
EXAFS analysis of pure elements, binary and ternary equiatomic refractory alloys within the Nb-Zr-Ti-Hf-Ta system is performed at the Nb and Zr K-edges to analyze the evolution of the chemical local environment and the lattice distortion. A…
Quantum dots are artificial atoms used for a multitude of purposes. Charge defects are commonly present and can significantly perturb the designed energy spectrum and purpose of the dots. Voltage controlled exchange energy in silicon double…
We investigate the role of electron correlation effects in the electric dipole polarizabilities of the ground states of the alkaline earth and ytterbium atoms by employing the relativistic coupled-cluster (RCC) theory. These effects are…