Related papers: Ab initio correlation approach to a ferric wheel-l…
Molecular bridges covalently bonded to two ferromagnetic electrodes can transform ferromagnetic materials and produce intriguing spin transport characteristics. This paper discusses the impact of molecule induced strong coupling on spin…
Composite quantum materials are the ideal examples of multifunctional systems which simultaneously host more than one novel quantum phenomenon in physics. Here, we present a combined theoretical and experimental study to demonstrate the…
In this work we present an ab initio scheme based on linear response theory of exchange torque correlation, implemented into the real-space Korringa-Kohn-Rostoker (RS-KKR) framework to calculate diagonal elements of the…
Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…
The spin Hall effect in a heavy metal intercorrelates an AC electric current to the magnetization dynamics in an adjacent ferromagnet, which manifests as an electric reactance in the system's current-voltage response. We present a…
The influence of an electron-vibrational coupling on the laser control of electron transport through a molecular wire that is attached to several electronic leads is investigated. These molecular vibrational modes induce an effective…
In twisted bilayer semiconductors with arbitrary twisting angles, a chiral excitonic system can arise from the interlayer electron-hole Coulomb exchange interaction (F\"{o}rster coupling) that hybridizes the anisotropic intralayer excitons…
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60,…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…
We study theoretically the electronic states in a $5d$ transition metal oxide Na$_2$IrO$_3$, in which both the spin-orbit interaction and the electron correlation play crucial roles. Tight-binding model analysis together with the…
The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are…
Electronic correlation can strongly influence the electronic properties of two-dimensional (2D) materials with open d- or f-orbitals. Herein, by taking single-layer (SL) H-FeBr$_2$ as a representative of the SL H-FeX$_2$ (X=Cl, Br, I)…
Hartree-Fock atom in a strong electric static field is considered. It is demonstrated that exchange between outer and inner electrons, taken into account by the so-called Fock term affects strongly the long-range behavior of the inner…
The interplay between linearly dispersing or Dirac-like, and flat electronic bands, for instance, in the kagome ferromagnets, has attracted attention due to a possible interplay between topology and electronic correlations. Here, we report…
In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
We report the first experimental evidence of a magnetic phase arising due to the thermal blocking of antiferromagnetic clusters in the weakened charge and orbital ordered system Pr{_0.5}Ca{_0.5}Mn{_0.975}Al{_0.025}O{_3}. The third order…