Publications (4)
Density functional theory study of phase stability, vibrational and electronic properties of
D. Reith, C. Blaas-Schenner, R. Podloucky
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established β-Mn type () crystal structure is investigated. In particular,…
How does the chain extension of poly (acrylic acid) scale in aqueous solution? A combined study with light scattering and computer simulation
D. Reith, B. Mueller, F. Mueller-Plathe +1
This work adresses the question of the scaling behaviour of polyelectrolytes in solution for a realistic prototype: We show results of a combined experimental (light scattering) an…
First-principles modeling of temperature and concentration dependent solubility in the phase separating FeCu alloy system
D. Reith, M. Stöhr, R. Podloucky +2
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method inclu…
Magnetic structure map for face-centered tetragonal iron: appearance of a new collinear spin structure
D. Reith, R. Podloucky, M. Marsman +2
For face-centered cubic (fcc) and tetragonal (fct) iron a large number of magnetic configurations as a function of crystal structural parameters were studied by means of density fu…