Related papers: Anisotropy and Magnetism in the LSDA+U Method
We investigate the effect of an applied magnetic field on resonant tunneling of electrons through the bound states of self-assembled InAs quantum dots (QDs) embedded within an (AlGa)As tunnel barrier. At low temperatures (no more than 2 K),…
Magnetic anisotropy of uranium monochalcogenides, US, USe and UTe, is studied by means of fully-relativistic spin-polarized band structure calculations within the local spin-density approximation. It is found that the size of the magnetic…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
We investigate to what extent the magnetic properties of deposited nanostructures can be influenced by selecting as a support different surfaces of the same substrate material. Fully relativistic ab initio calculations were performed for Co…
The accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation of state, and lattice strain, as functions of the Coulomb…
Momentum dependent local-ansatz (MLA) wavefunction describes accurately electron correlations from the weak to intermediate Coulomb interaction regimes. We point out that the MLA can describe the correlations from the weak to strong Coulomb…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
The local magnetic anisotropy of a typical crystalline compound is usually attributed to the combined effect of crystal electric fields and spin-orbit coupling. We show that this simple local picture is transformed in heavy-fermion…
We consider a single spherical nanomagnet and investigate the spatial magnetization profile $\mathbf{m}\left(\mathbf{r}\right)$ in the continuum approach, using the Green's function formalism. The energy of the (many-spin) nanomagnet…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
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…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…
We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We develop a theory of collective spin dynamics triggered by ultrafast optical excitation of ferromagnetic semiconductors. Using the density matrix equations of motion in the mean field approximation and including magnetic anisotropy and…
The two dimensional Spin-1 Blume-Capel ferromagnet is studied by Monte Carlo simulation with Metropolis algorithm. Starting from initial ordered spin configuration the reversal of magnetisation is investigated in presence of a magnetic…
Anisotropic magnetic molecules can be employed to manipulate charge transport in molecular nanojunctions. Charge transport through a molecular orbital connected to two leads and exchange-coupled with a precessing anisotropic molecular spin…
We compare GGA+U calculations with available experimental data and analyze the origin of magnetic anisotropies in MnF$_2$, FeF$_2$, CoF$_2$, and NiF$_2$. We confirm that the magnetic anisotropy of MnF$_2$ stems almost completely from the…