25 citations · 59 across the 5 of their papers we have counts for
5 papers
Can the Mott Insulator TiOCl be Metallized by Doping? A First-Principles Study
Yu-Zhong Zhang, Kateryna Foyevtsova, Harald O. Jeschke +2
We investigate the effect of Na intercalation in the layered Mott insulator TiOCl within the framework of density functional theory. We show that the system remains always insulati…
Microscopic modeling of a spin crossover transition
Harald O. Jeschke, L. Andrea Salguero, Badiur Rahaman +5
In spin crossover materials, an abrupt phase transition between a low spin state and a high spin state can be driven by temperature, pressure or by light irradiation. Of a special…
Atomic structure analysis of nanocrystalline Boehmite AlO(OH)
Stefan Bruehne, Saskia Gottlieb, Wolf Assmus +2
Nanocrystalline n-AlO(OH) (Disperal P2(R) of Sasol) was investigated by means of the atomic pair distribution function (PDF). The PDF is derived from powder diffraction data, an id…
Classical and ab initio preparation of reliable structures for polymeric coordination compounds
Harald O. Jeschke, L. Andrea Salguero, Roser Valenti +3
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally ext…
Magnetic properties of a metal-organic antiferromagnet on a distorted honeycomb lattice
Ivan Spremo, Florian Schuetz, Peter Kopietz +6
For temperatures T well above the ordering temperature T*=3.0+-0.2K the magnetic properties of the metal-organic material Mn[C10H6(OH)(COO)]2x2H20 built from Mn^2+ ions and 3-hydro…