Related papers: Correlation effects in the electronic structure of…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…
We have investigated from first-principles an electronic structure and magnetism in MnB4 compound with experimentally observed orthorhombic C12/m1 structure. It is found that Mn tetra-borides (MnB4) is found to have metallic ground state…
Narrow-band conductors may turn insulating and magnetic as a consequence of strong electron-electron correlation. In molecular conductors, the concomitance of a strong Jahn-Teller coupling may give rise to the alternative possibility of a…
We employ the multi-orbital dynamical mean-field theory to examine the ground state of a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) at four electrons per site. We demonstrate that the interplay between the…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
The importance of many-body effects on electronic and magnetic properties and stability of different structural phases was studied in novel iron oxide - Fe$_2$O. It was found that while Hubbard repulsion hardly affects the electronic…
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…
Multiterminal measurements have typically been employed to examine electronic properties of strongly correlated electronic materials such as transition metal oxides without the influence of contact effects. In contrast, in this work we…
We investigate electron correlation effects in stoichiometric Titanium Nitride (TiN) using a combination of electronic structure and many-body calculations. In a first step, the Nth-order muffin tin orbital technique is used to obtain…
This study investigates methods for controlling the physical properties of the intrinsic magnetic topological insulator MnBi$_2$Te$_4$ (MBT) by substituting Mn with Pb in Mn$_{1-x}$Pb$_x$Bi$_2$Te$_4$ (MPBT) solid solutions. This…
We have investigated electronic structures and magnetic properties of O$_{2}$$M$F$_{6}$ ($M$=Sb, Pt), which are composed of two building blocks of strongly correlated electrons: O$_{2}^{+}$ dioxygenyls and $M$F$_{6}^{-}$ octahedra, by…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The effect of a Zeeman magnetic field coupled to the spin of the electrons on the conducting properties of the disordered Hubbard model is studied. Using the Determinant Quantum Monte Carlo method, the temperature- and magnetic-field-…
Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce…
Topological insulators with intrinsic magnetic ordering, potentially hosting rare quantum effects, recently attracted extensive attention. MnBi$_2$Te$_4$ is the first established example. The Sb-doped variant Mn(Bi$_{1-x}$Sb$_x$)$_2$Te$_4$…
We discuss a many-electron Hamiltonian with Hubbard-like repulsive interaction and linear coupling to the phonon branches, having the Cu-O plane of the superconducting cuprates as a paradigm. A canonical transformation extracts an effective…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
Theoretically, various physical properties of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg) spinels have been extensively studied for last 15 years. Besides of this, no systematic comparative study has been done for these compounds, where the material…
By applying the projection technique to the computation of excitation energies, we study the correlation effects on the band gap of conducting polymers. In the presence of an additional electron or hole, the correlation induces a…