Far infrared measurements of the absorption into IR-active TO(Γ) mode are reported for a selection rare-earth mononitrides. The frequencies harden as anticipated by ≈15% lattice constant shrinks ≈6% from SmN to LuN, though they typically ∼25% softer than LSDA+U prediction published decade ago. data in much closer agreement with our computation based on more recent software two series: GdN and L...

The endophytic Gram-negative bacterium Gluconacetobacter diazotrophicus SRT4 secretes a constitutively expressed levansucrase (LsdA, EC 2.4.1.10), which converts sucrose into fructooligosaccharides and levan. The enzyme is included in GH (glycoside hydrolase) family 68 of the sequence-based classification of glycosidases. The three-dimensional structure of LsdA has been determined by X-ray crys...

We propose a self-consistent method for electronic structure calculations of correlated systems that combines the local density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbitals (EMTO) approach, meanwhile the DMFT uses a perturbation scheme that includes the T-matrix with fluctuation exchange (FLEX) approximation. The curren...

A consistent extension of local spin density approximation LSDA to account for mass and dielectric mismatches in nanocrystals is presented. The extension accounting for variable effective mass is exact. Illustrative comparisons with available configuration interaction calculations show that the approach is also very reliable when it comes to account for dielectric mismatches. The modified LSDA ...

The relaxation of the interface structure of Fe/MgO 100 magnetic tunnel junctions predicted by densityfunctional theory depends significantly on the choice of exchange and correlation functional. Bader analysis reveals that structures obtained by relaxing the cell with the local spin-density approximation LSDA display a different charge transfer than those relaxed with the generalized gradient ...

We report a combined experimental-computational investigation of the electronic structure of CrO2. We have measured the magneto-optical Kerr spectra of CrO2 at 10 K and 300 K. At 10 K the Kerr signal is significantly enhanced over that obtained at 300 K. We compare the measured Kerr spectra to first-principles theoretical spectra, which we computed using three different approximations to the ex...