Related papers: Study of Ce intermetallic compounds: an LDA classi…
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic…
The effect of spin-disorder scattering on perpendicular transport in a magnetic monolayer is considered within the single-site Coherent Potential Approximation (CPA). The exchange interaction between a conduction electron and localized…
In this work, compositions of CeFe11X and CeFe10X2 with all 3d, 4d, and 5d transition metal substitutions are considered. Since many previous studies have focused on the CeFe11Ti compound, this particular compound became the starting point…
Results from different sets of band calculations for undoped and doped HgBa$_2$CuO$_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with 'modified' LDA results, in…
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-…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…
Among the Cerium compounds, the heavier monochalcogenides CeY (Y=S,Se,Te) of cerium provide a class of compounds which together with the heavier monopnictides CeX (X=N,P,As,Sb,Bi) exhibit extremely interesting physical properties. The…
The investigation of the properties of metal-semiconductor interfaces has gained significant attention due to the unique features that emerge from the combination of both metal and semiconductor attributes. In this report, the magnetic…
The phenomenology of exchange bias effects observed in structurally single-phase alloys and compounds but composed of a variety of coexisting magnetic phases such as ferromagnetic, antiferromagnetic, ferrimagnetic, spin-glass, cluster-glass…
Spin- and angle-resolved resonant (Ce $4d\to4f$) photoemission spectra of a monolayer Ce on Fe(110) reveal spin-dependent changes of the Fermi-level peak intensities. That indicate a spin-dependence of $4f$ hybridization and, thus, of $4f$…
The influence of disorder and interaction on the ground state polarization of the two-dimensional (2D) correlated electron gas is studied by numerical investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground state is…
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…
Using first-principles density functional theory, we investigate the interfacial magnetoelectric coupling in a tri-component superlattice composed of a ferromagnetic metal (FM), ferroelectric (FE), and normal metal (NM). Using Fe/FE/Pt as a…
The electron and hole states in a CdTe quantum dot containing a single magnetic impurity in an external magnetic field are investigated, using the multiband approximation which includes the heavy hole-light hole coupling effects. The…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
Our results describe an unprecedented example of change in the mechanism of magnetically-induced electric polarization from spin current to spin-dependent p-d hybridization model. We have followed the evolution of the magnetic structures of…
The analyses of recent LEP data provide us with a rich ground for pQCD and LPHD tests. A number of non-trivial effects predicted in the framework of MLLA are experimentally verified. Recent measurements also enrich our knowledge about the…