相关论文: Nonmagnetic and ferromagnetic fcc cerium studied w…
Cerium is a fascinating element exhibiting, with its different phases, long-range magnetic order and superconductivity in bulk form. The coupling of the 4f electron to sd conduction electrons and to the lattice is responsible for unique…
Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard corrections to treat strongly correlated…
For the first time, the Fe-Fe interactions in the geometrically frustrated antiferromagnetic systems of zinc and cadmium ferrites are determined quantitatively by the first-principles methods of density functional theory. Both the…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Motivated by the recent discovery of Fe-based superconductors close to an antiferromagnetic insulator in the experimental phase diagram, here the five-orbital Hubbard model (without lattice distortions) is studied using the real-space…
The antiferromagnetic phase of two-dimensional (2D) and three-dimensional (3D) Hubbard model with nearest neighbors hopping is studied on a bipartite cubic lattice by means of the quantum SU(2)xU(1) rotor approach that yields a fully…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
Motivated by recent observations of symmtry broken phases in lightly-doped multilayer graphene, we investigate magnetic phase transitions in a generalized electron gas model with four-component electron spin. This model simplifies the…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
We study the ferromagnetism due to orbital degeneracy in the Hubbard model in infinite dimensions. The model contains the intraorbital repulsion $U$, the interorbital repulsion $U^\prime$, the exchange $J$ (Hund coupling) and the pair…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
We calculate the Gibbs potential Gamma (M) of a one-dimensional metal at constant magnetization M to second order in the screened electron-electron interaction U. At zero temperature we find that Gamma (M) contains non-analytic corrections…
The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…
We consider a model with competing double-exchange (ferromagnetic) and super-exchange (anti-ferromagnetic) interactions in the regime where phase separation takes place. The presence of a long range Coulomb interaction frustrates a…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
The Hubbard model with strong correlations is treated in the many-electron representation of Hubbard's operators. The regions of stability of saturated and non-saturated ferromagnetism in the n-U plane for the square and simple cubic…
The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic…
Cubic crystal structure and regular octahedral environment of Ir$^{4+}$ render antifluorite-type K$_2$IrCl$_6$ a model fcc antiferromagnet with a combination of Heisenberg and Kitaev exchange interactions. High-resolution synchrotron powder…