Related papers: Competition between structural distortion and magn…
The many-body ground state of a two-dimensional electron system can be tuned by Coulomb engineering through control of the dielectric environment. However, in conventional dielectrics the static permittivity is restricted to positive…
We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $L1_0$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
We investigate the magnetic structures in a bilayer magnetic system with the locally inverted interlayer coupling region using Monte Carlo simulation. Stabilization of multiple magnetic structures including the magnetic skyrmion is possible…
The effect of the intersite and interplane Coulomb interactions between the Dirac fermions on the formation of the Kohn-Luttinger superconductivity in bilayer doped graphene is studied disregarding the effects of the van der Waals potential…
In their Letter (Phys. Rev. Lett. 83, 5118 (1999)), den Brink, Khaliullin, and Khomskii proposed theoretically that the one-dimensional ferromagnetic zigzag chains in CE phase in half-doped manganites play an essential role in forming the…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and…
The dynamical Jahn--Teller effect on fullerene sites in insulating Cs$_3$C$_{60}$ is investigated fully ab initio. The vibronic excitations of rotational type are at $\ge$65 cm$^{-1}$ while the net kinetic contribution to the Jahn--Teller…
We analyze the combined effect of the long range Coulomb (LRC) interaction and of surface energy on first order density-driven phase transitions in the presence of a compensating rigid background. We study mixed states formed by regions of…
The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…
The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd$_2$@C$_{78}$]$^{-}$ (1) and [Gd$_2$@C$_{80}$]$^{-}$ (2), have been studied by theoretical…
The magnetic and non-magnetic ground states of the periodic Anderson model with Coulomb interaction between $f$-electrons on the nearest-neighbour(NN) sites are investigated using a variational method, which gives exact calculation of the…
The density of states of the disordered s-wave superconductor is calculated perturbatively. The effect of Coulomb interaction on diffusively moving electrons in the normal state has been known before, but in the superconducting state both…
We study the ground state structure and aspects of photoionization dynamics of the $Na_{20}@C_{240}$ endofullerene. The structure shows effects from the electronic coupling between the nested cluster and the fullerene cage. They include the…
Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We study the Ruderman-Kittel-Kasuya-Yosida effective exchange interaction between magnetic impurities embedded on the edges of transition-metal dichalcogenide flakes, using a three-orbital tight-binding model. Electronic states lying midgap…