相关论文: DFT Calculations as a Tool to Analyse Quadrupole S…

Spin and valley-orbit splittings are calculated in SiGe/Si/SiGe quantum wells (QWs) by using the tight-binding approach. In accordance with the symmetry considerations an existence of spin splitting of electronic states in perfect QWs with…

Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…

The mass splittings of the pseudoscalar and vector D and B light-heavy quark systems have been calculated using the method of QCD sum rules. Electromagnetic, quark mass, and nonperturbative QCD effects are all included. The results are in…

Iron is one of the archetypical ferromagnets to study the critical fluctuations at a continuous phase transition thus serving as a model system for the application of scaling theory. We report a comprehensive study of the critical dynamics…

The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calculations. In agreement with experiment, we show that the…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

We study the spin-resolved spectral properties of the impurity states associated to the presence of magnetic impurities in two-dimensional, as well as one-dimensional systems with Rashba spin-orbit coupling. We focus on Shiba bound states…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

Non-resonant Raman spectroscopy in the hard X-ray regime has been used to explore the electronic structure of the first two members of the Ruddlesden-Popper series Sr$_{n+1}$Ir$_n$O$_{3n+1}$ of iridates. By tuning the photon energy transfer…

Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications. Herein, the choice of the computational method…

We study the crossover behaviors that can be observed in the high-temperature phase of three-dimensional dilute spin systems, using a field-theoretical approach. In particular, for randomly dilute Ising systems we consider the…

On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…

The measurement of the so far unknown chiral-odd quark transverse spin distribution in either semi-inclusive DIS (SIDIS) or inclusive measurements in pp collisions at RHIC has an additional chiral-odd fragmentation function appearing in the…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

The experimental data on elastic and inelastic scattering of 270 MeV 3He particles to several low lying states in 90Zr, 116Sn and 208Pb are analyzed within the double folding model (DFM). Fermi density distribution (FDD) of target nuclei is…

The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…

Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…

First-principles calculations are used to gauge different levels of approximation to calculate the magnetocrystalline anisotropy energies (MAE) of five $L1_0$ FeMe alloys (Me=Co, Cu, Pd, Pt, Au). We find that a second-order perturbation…

The isospin mass splittings of the pseudoscalar and vector D and B light-heavy quark system have been calculated using the method of QCD sum rules. Nonperturbative QCD effects are shown to be very small, so that mass splittings arise almost…

The quadrupole moments of odd neighbors of semi-magic lead and tin isotopes and $N=50,N=82$ isotones are calculated within the self-consistent Theory of Finite Fermi Systems based on the Energy Density Functional by Fayans et al. Two sets…