相关论文: The origin of a$_{1g}$ and e$_g$' orderings in Na$…

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calculations towards the complete basis set limit. However,…

Motivated by the newly discovered Co-based superconductor Na2CoSe2O, we performed systematic calculations of its electronic band structures using the density functional theory (DFT) plus the dynamical mean-field theory (DMFT) approaches.…

We develop a nanoscale dynamical mean-field theory (nano-DMFT) to deal with strong Coulomb interaction effects in physical systems that are intermediate in size between atoms and bulk materials, taking into account the tunneling into nearby…

The band structures of pure and hole doped La$_2$CuO$_4$ with antiferromagnetic (AFM) spin-fluctuations are calculated and compared to spectral weights of ARPES. It is shown that observations of coexisting Fermi surface (FS) arcs and closed…

In electronic devices where a two-dimensional electron gas (2DEG) comprises one or both sides of a plane capacitor, the resulting capacitance $C$ can be larger than the "geometric capacitance" $C_g$ determined by the physical separation $d$…

We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…

Spin-orbit scattering suppresses Zeeman splitting of individual energy levels in small metal particles. This suppression becomes significant when the spin-orbit scattering rate \tau_{so}^{-1} is comparable with the quantum level spacing…

The electronic and magnetic properties of the cubic double perovskite Ba2NaOsO6 were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion at an octahedral…

In a recent manuscript, we showed how an electron pocket in the shape of a diamond with concave sides could potentially explain changes in sign of the Hall coefficient R_H in the underdoped high-Tc cuprates as a function of magnetic field…

A computational study of the Electron Paramagnetic Resonance (EPR) $g$-tensors and hyperfine tensors of Li and Ga vacancies in LiGaO$_2$ is presented. Density Functinal Theory (DFT) calculations are carried out of the Ga and Li vacancies…

The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…

We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…

We report a state-of-the-art photoemission (ARPES) study of high quality single crystals of the NaxCoO2 series focusing on the fine details of the low-energy states. The Fermi velocity is found to be small (< 0.5 eV.A) and only weakly…

We investigate theoretically how the spin-orbit Dresselhaus and Rashba effects influence the electronic structure of quasi-one-dimensional semiconductor quantum dots, similar to those that can be formed inside semiconductor nanorods. We…

We present first principles calculations of the electrostatic properties of Ba$_2$NaOsO$_6$ (BNOO), a 5$d^1$ Mott insulator with strong spin orbit coupling (SOC) in its low temperature quantum phases. In light of recent NMR experiments…

While the impurity-induced nanoscale electronic disorder has been extensively reported in the underdoped iron pnictides, its microscopic origins remain elusive. Recent scanning tunneling microscopy (STM) measurements reveal a dimer-type…

The magnetic properties of NaVO2 are investigated using full-potential linearized augmented plane wave method. We perform calculations for three structures. For the rhombohedral structure at 100 K, the t2g orbitals of V ions are split into…

We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…

We consider the nanoscale electronic phase separation in a wide class of different materials, mostly in strongly correlated electron systems. The phase separation turns out to be quite ubiquitous manifesting itself in different situations,…

A mean field calculation of the $T\to 0$ limit of the Hall conductance of electron-doped cuprates such as $Pr_{2-x}Ce_xCuO_{4+\delta}$ is presented. The data are found to be qualitatively consistent with the reconstruction of the Fermi…