arXiv subjects

N. Binggeli

Publications and source records attributed to N. Binggeli.

21 records · Page 2Linked to original sources

arXiv2004

Resonant Soft X-ray Scattering Investigation of Orbital and Magnetic Ordering in $\rm La_{0.5}Sr_{1.5}MnO_4$

We report resonant x-ray scattering data of the orbital and magnetic ordering at low temperatures at the Mn $L_{\rm 2,3}$ edges in \lsmo. The orderings display complex energy features close to the Mn absorption edges. Systematic modeling with atomic multiplet crystal field calculations was used to extract meaningful information regarding the interplay of spin, orbital and Jahn-Teller order. These calculations provide a good general agreement with the observed energy dependence of the scattered intensity {for a} dominant orbital ordering of the $ d_{x^2 - z^2} / d_{y^2 - z^2} $ type. In addition, the origins of various spectral features are identified. The temperature dependence of the orbital and magnetic ordering was measured and displays a strong interplay between the magnetic and orbital order parameters.

cond-mat.str-el↗

arXiv2004

Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3

The orbital, lattice, and spin ordering phenomena in KCuF3 are investigated by means of LDA+U calculations, based on ab-initio pseudopotentials.We examine the Cu-3d orbital ordering and the associated Jahn-Teller distortion in several different spin-ordered structures of KCuF3. The ground state is correctly predicted to be an A-type antiferromagnetic structure, and the calculated Jahn-Teller distortion agrees also well with experiment. Concerning the orbital ordering, we find that even for a highly ionic compound such as KCuF3, the orbital-order parameter is significantly reduced with respect to its nominal value due to Cu(3d)--F(2p) hybridization. We also calculate the Cu K-edge resonant x-ray scattering spectra for Bragg reflections associated with orbital order. Consistent with previous studies, we find that the resonant signal is dominated by the structural anisotropy in the distribution of the F neighbors of the resonant Cu atom, and that the Cu-3d orbital ordering has only a minor influence on the spectra. Our LDA+U results, however, also indicate that a change in the magnetic structure has a small influence on the Jahn-Teller distortion, and hence on the resonant spectrum, in the conventional (room-temperature) crystallographic structure of KCuF3. This may indicate that the large change observed experimentally in the resonant signal near the Néel temperature is related to a low-temperature structural transformation in KCuF3.

cond-mat.str-el↗

arXiv2003

Schottky barrier heights at polar metal/semiconductor interfaces

Using a first-principle pseudopotential approach, we have investigated the Schottky barrier heights of abrupt Al/Ge, Al/GaAs, Al/AlAs, and Al/ZnSe (100) junctions, and their dependence on the semiconductor chemical composition and surface termination. A model based on linear-response theory is developed, which provides a simple, yet accurate description of the barrier-height variations with the chemical composition of the semiconductor. The larger barrier values found for the anion- than for the cation-terminated surfaces are explained in terms of the screened charge of the polar semiconductor surface and its image charge at the metal surface. Atomic scale computations show how the classical image charge concept, valid for charges placed at large distances from the metal, extends to distances shorter than the decay length of the metal-induced-gap states.

cond-mat.mtrl-sci↗