100 citations · 279 across the 5 of their papers we have counts for
5 papers
Exotic magnetism in the alkali sesquoxides Rb4O6 and Cs4O6
Juergen Winterlik, Gerhard H. Fecher, Taras Palasyuk +8
Among the various alkali oxides the sesquioxides Rb4O6 and Cs4O6 are of special interest. Electronic structure calculations using the local spin-density approximation predicted tha…
Structure prediction based on ab initio simulated annealing for boron nitride
K. Doll, J. C. Schoen, M. Jansen
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is…
Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2
K. Doll, A. U. B. Wolter, H. -H. Klauss
We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antife…
Correlation effects in MgO and CaO: Cohesive energies and lattice constants
Klaus Doll, Michael Dolg, Hermann Stoll
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using…
Correlation effects in ionic crystals: I. The cohesive energy of MgO
Klaus Doll, Michael Dolg, Peter Fulde +1
High-level quantum-chemical calculations, using the coupled-cluster approach and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m clusters embedded in a Mad…