Related papers: Overhauser's spin-density wave in exact-exchange s…
Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…
We study the Wiedemann-Franz (WF) law in the d-density wave (DDW) model. Even though the opening of the DDW gap $(W_{0})$ profoundly modifies the electronic density of states and makes it dependent on energy, the value of the WF ratio at…
Pair density wave (PDW) states are defined by a spatially modulating superconductive order-parameter. To search for such states in transition metal dichalcogenides (TMD) we use high-speed atomic-resolution scanned Josephson-tunneling…
Charge, spin, as well as lattice instabilities are investigated in isolated or weakly coupled chains of correlated electrons at quarter-filling. Our analysis is based on extended Hubbard models including nearest neighbor repulsion and…
The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A…
The exchange-correlation potential experienced by an electron in the free space adjacent to a solid surface or to a low-dimensional system defines the fundamental image states and is generally important in surface- and nano-science. Here we…
We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Using a renormalization group approach, we determine the phase diagram of an extended quasi-one-dimensional electron gas model that includes interchain hopping, nesting deviations and both intrachain and interchain repulsive interactions.…
We present ab-initio electronic structure results on the surface of sqr3 adsorbates. In particular, we address the issue of metal-insulator instabilities, charge-density-waves (CDWs) or spin-density-waves (SDWs), driven by partly filled…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities, which are sometimes observable. They can arise from soft…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
Besides the conventional spin-density-wave (SDW) state, a new kind of orbital-transverse density-wave (OTDW) state is shown to exist generally in multi-orbital systems. We demonstrate that the orbital character of Fermi surface nesting…
The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
The nature of spin density wave (SDW) and charge density wave (CDW) in the mixed state of high T_c superconductors (HTS) is investigated by using the self-consistent Bogoliubov-de Gennes equations and an effective model Hamiltonian with…
We study the properties of states in which particle-hole pairs of non-zero angular momentum condense. These states generalize charge- and spin-density-wave states, in which s-wave particle-hole pairs condense. We show that the p-wave…
Angle-resolved photoemission (PE) was used to characterize the spin-density wave (SDW) state in thin films of Cr grown on W(110). The PE data were analysed using results of local spin density approximation layer-Korringa-Kohn-Rostoker…
We present calculations of the spin-averaged pair distribution function $g(r)$ in a homogeneous gas of electrons moving in dimensionality D=3 or D=2 at finite temperature. The model involves the solution of a two-electron scattering problem…