Related papers: Long-range antiferromagnetic interactions in ZnFe2…
We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…
We study the effects of the electron-electron interactions on the excitonic properties and charge-density modulations in the AB stacked double-layer (DL) graphene, placed in the external gate-potential $V$. The coexistence of the canted…
Using mean-field theory, we illustrate the long-range Coulomb effect on the antiferromagnetism in the electron-doped cuprates. Because of the Coulomb exchange effect, the magnitude of the effective next nearest neighbor hopping parameter…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
We employ density-functional theory (DFT) in the generalized gradient approximation (GGA) and its extensions GGA+$U$ and GGA+Gutzwiller to calculate the magnetic exchange couplings between pairs of Mn ions substituting Cd in a CdTe crystal…
CeRh6Ge4 is a cerium-based ferromagnetic material exhibiting a quantum critical behavior under pressure. We derive effective exchange interactions, using the framework of density functional theory combined with dynamical mean-field theory.…
We estimate theoretically the strength of the local Coulomb interaction for the Fe 3d and Ce 4f shells in the REFeAsO compunds. In LaFeAsO and CeFeAsO we obtain values of the local Coulomb interaction parameter U for both Fe and Ce which…
We consider the $XY$ model with ferromagnetic (FM) and antinematic (AN) nearest-neighbor interactions on a square lattice for a varying interaction strength ratio. Besides the expected FM and AN quasi-long-range order (QLRO) phases we…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
The antiferromagnetic (AF) model is generalized for the quasielectron system composed of identical ionic-covalent dimers. The density-fluctuation and covalent-correlation operators are constructed based on the extended AF density matrices,…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
The physics of non-local exchange interactions in graphene sheets is studied within a $\pi$-orbital tight-binding model using a Hartree-Fock approximation and Coulomb interactions modified at short distances by lattice effects and at large…
This is an analysis of the itinerant model for antiferromagnetism, in which is included both on-site and inter-site electron correlations. We also consider the band degeneration, which brings into the Hamiltonian the on-site exchange…
According to the Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for $p_z$ electrons in different sublattices. Here, we report…
By expanding the wave function in plane waves, we use the pseudopotential method of density functional theory within the generalized gradient approximation to calculate the effective magnetic coupling energies of the S=5/2 spins in the Fe2…
Recently there have been several proposals of materials predicted to be nodal-ring semimetals, where zero energy excitations are characterized by a nodal ring in the momentum space. This class of materials falls between the Dirac-like…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
We present a theory of electron-mediated interaction between adatoms in graphene. In the case of resonant scattering, relevant for hydrogentated graphene, a long-range 1/r interaction is found. This interaction can be viewed as a fermionic…