Related papers: Correlation effects in the electronic structure of…
We have performed an all-electron fully relativistic density functional calculation to study the magnetic properties of FeBr2. We show for the first time that the correlation effect enhances the contribution from orbital degrees of freedom…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
The effect of on-site electron-electron repulsion $U$ in a band insulator is explored for a bilayer Hubbard Hamiltonian with opposite sign hopping in the two sheets. The ground state phase diagram is determined at half-filling in the plane…
First-principles simulations have been performed for [001]-ordered Mn/Ge and Mn/GaAs "digital alloys", focusing on the effects of i) a larger band-gap and ii) a different semiconducting host on the electronic structure of the magnetic…
We theoretically investigate the magnetic properties and nonequilibrium dynamics of two interacting ultracold polar and paramagnetic molecules in a one-dimensional harmonic trap in external electric and magnetic fields. The molecules…
A self-doping effect between outer and inner CuO$_2$ planes (OPs and IPs) in multi-layer cuprate superconductors is studied. When one considers a three-layer tight-binding model of the Hg-based three-layer cuprate derived from the first…
Intraband cyclotron resonance (CR) transitions of a two-electron quantum dot containing a single magnetic ion is investigated for different Coulomb interaction strengths and different positions of the magnetic ion. In contrast to the usual…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
We use a combination of optical spectra, first principles calculations, and energy dependent magneto-optical measurements to elucidate the electronic structure and to study the phase diagram of Ni$_3$V$_2$O$_8$. We find a remarkable…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn2Ch4 compounds, where pnictogen metal atoms (Pn) are Sb and Bi;…
The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
We reveal nuclear many-body effects on short range correlations by ab initio no-core shell model calculations of the scaling factor a2. The factor a2 characterizes the abundance of SRC pairs and is linearly related to the EMC effect. Our…
The influence of external magnetic field $h$ on a static conductivity of Mott-Hubbard material which is described by model with correlated hopping of electrons has been investigated. By means of canonical transformation the effective…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
A detailed study of the electronic structure and magnetic configurations of the 50 % hole-doped double layered manganite LaSr$_2$Mn$_2$O$_7$ is presented. We demonstrate that the on-site Coulomb correlation (U) of Mn d electrons {\it (i)}…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
We propose that electron doped nontransition metal-phthalocyanines (MPc) like ZnPc and MgPc, similar to those very recently reported, should constitute novel strongly correlated metals. Due to orbital degeneracy, Jahn-Teller coupling and…
The layered topological insulator MnBi$_2$Te$_4$ has attracted great interest recently due to its intrinsic antiferromagnetic order, potentially hosting various topological phases. By temperature-dependent infrared spectroscopy over a broad…