相关论文: Long-range antiferromagnetic interactions in ZnFe2…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…
In the first part of the paper, we study the stability of antiferromagnetic (AF), charge density wave (CDW), and superconducting (SC) states within the $t$-$J$-$U$-$V$ model of strongly correlated electrons by using the statistically…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
We study the unscreened Coulomb interaction in a one-dimensional electron system at low-energy. We use renormalization group methods and a GW approximation, in order to analyze the model. This yields both a strong wavefunction…
The spin wave excitations of the geometrically frustrated triangular lattice antiferromagnet (TLA) $\rm CuFeO_2$ have been measured using high resolution inelastic neutron scattering. Antiferromagnetic interactions up to third nearest…
The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…
We examine the mystery of the disputed high-magnetization \alpha"-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body corrections through the GW approximation, and onsite Coulomb…
We perform density-matrix renormalization group studies of a two-dimensional electron gas in a high magnetic field and with an anisotropic band mass. At half-filling in the lowest Landau level, such a system is a Fermi liquid of composite…
The low-energy theory of interacting electrons on graphene's two-dimensional honeycomb lattice is derived and discussed. In particular, the Hubbard model in the large-N limit is shown to have a semi-metal - antiferromagnetic insulator…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…
We study the competition between long-range and short-range interactions among holes within the spin density wave picture of layered transition metal oxides. We focus on the problem of charge ordering and the charge phase diagram. We show…
A first-principles DFT-GGA+U study of the doping of GaN with Cr, Mn, or Fe confirms a strong tendency for the formation of embedded clusters occupying Ga sites of the wurtzite and zinc blende phases of GaN. Within the employed computation…
We show that Mn_2VAl is a compound for which the generalized gradient approximation (GGA) to the exchange-correlation functional in density functional theory makes a qualitative change in predicted behavior compared to the usual local…
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
A dilute homogeneous 3D Fermi gas in the ground state is considered for the case of a repulsive pairwise interaction. The low-density (dilution) expansions for the kinetic and interaction energies of the system in question are calculated up…
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…
To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. By varying systematically the concentration, distribution and…