We present a full-potential band-structure scheme based on the linear combination of
overlapping nonorthogonal orbitals. The crystal potential and density are represented as a …

When either electron or hole doped at concentrations x∼ 0.1, the LaFeAsO family displays
remarkably high temperature superconductivity with T c up to 55 K. In the most energetically …

The thermoelectric properties of filled gallium-germanium clathrates are analyzed from a
band-structure point of view. Using the virtual crystal approximation the undoped clathrates …

Employing ab initio electronic structure calculations, we investigate the conditions for spin-
gapless semiconducting (SGS) behavior in the inverse Mn 2 CoAl Heusler compound. We …

Using the full-potential local orbital minimum-basis method, we study the stability, electronic
and magnetic properties on Heusler alloys Zr 2 YZ (Y= Co, Cr, V and Z= Al, Ga, In, Pb, Sn …

Strained coherent film growth is commonly either limited to ultrathin films or low strains.
Here, we present an approach to achieve high strains in thicker films, by using materials with …

The electronic influence on the catalytic properties in the semihydrogenation of acetylene is
addressed by applying unsupported intermetallic materials from the solid solution Ga1–x Sn …

The currently available methods for the computation of structures and their properties are
reviewed. After a brief introduction into some common technical aspects, the capabilities and …

The two structural modifications of Cu60Pd40 were synthesized as bulk powders and tested
as unsupported model catalysts in the semi-hydrogenation of acetylene. The partly ordered …

To explore correlated electrons in the presence of local and nonlocal disorder, the Blackman-
Esterling-Berk method for averaging over off-diagonal disorder is implemented into …