相关论文: Hyperfine interactions at lanthanide impurities in…
Landau Damping (LD) mechanism of the Localized Surface Plasmon (LSP) decay is studied for the hybrid nanoplasmonic (metal core/dielectric shell) structures. It is shown that LD in hybrid structures is strongly affected by permittivity and…
We show that the combined effects of spin-orbit, monoclinic distortion, and p-d hybridization in tetrahedrally coordinated Fe in LaOFeAs invalidates the naive Hund's rule filling of the Fe d-levels. The two highest occupied levels have one…
Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…
We study impurity bound states and impurity-induced order in the superconducting state of LiFeAs within a realistic five-band model based on the band structure and impurity potentials obtained from density functional theory (DFT). In…
The magnetic ground-state properties of the periodic Anderson model with a regular depletion of the correlated sites are analyzed within different theoretical approaches. We consider the model on the one-dimensional chain and on the…
Recent scanning tunneling microscopy experiments on graphene at charge neutrality under strong magnetic fields have uncovered a ground state characterized by Kekul\'e distortion (KD). In contrast, non-local spin and charge transport…
Electronic structure Korringa-Kohn-Rostoker calculations for the $\sigma$-phase in Fe$_{100-x}$V$_x$ were performed in compositional range of its occurance ($\sim 34 \le x \le \sim 65$). Fe and V magnetic moments and hyperfine fields were…
The formation of heterogeneous lanthanide-ion clusters in CaF$_2$ was investigated experimentally and computationally. CaF$_2$ nanoparticles co-doped with 20~mol\% Yb$^{3+}$ and 2~mol\% Ln$^{3+}$ (Ln$^{3+}$ = Ce$^{3+}$, Pr$^{3+}$,…
We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge self-consistent implementation of the density functional theory plus…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing augmented plane wave plus local orbital (APW+lo) method. We investigated the…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
Investigation of magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom. The most difficult contribution to include in simulations…
Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…
A single-crystal sample of a DO3-ordered Fe3Si compound was studied by means of the 57Fe M\"ossbauer spectroscopy. Spectra have been recorded in a transmission geometry in the temperature range between 5 and 850 K. They have been analyzed…
Local spin and charge densities on a two-dimensional honeycomb lattice are calculated by the Landauer-Keldysh formalism (LKF). Through the empirical tight-binding method, we show how the realistic band structure can be brought into the LKF.…
Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…
The periodic Anderson impurity model on the Lieb lattice is studied by the slave-boson mean-field approximation in the strong interaction limit. The electron structure of conduction electrons on the Lieb lattice features both the band…
Consequences of anisotropy (variation of orbital occupation) and magnetism, and their coupling, are analyzed for LSDA+U functionals, both the commonly used ones as well as less commonly applied functionals. After reviewing and extending…
Using density functional calculations we have investigated the local spin moment formation and lattice deformation in graphene when an isolated vacancy is created. We predict two competing equilibrium structures: a ground state planar…