From the 1 of 6.1k papers with an AI index.
- RWTH Aachen UniversityDE1.1k papers
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- Deutsches Elektronen-Synchrotron DESYDE371 papers
- University of WuppertalDE329 papers
- Universität HamburgDE293 papers
- Jagiellonian UniversityPL292 papers
- Institute of Nuclear Physics, Polish Academy of SciencesPL288 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di TorinoIT277 papers
- Université Paris-SaclayFR275 papers
- Jülich Supercomputing CentreDE268 papers
10 papers · 2 filters
Exchange coupling in transition-metal nano-clusters on Cu(001) and Cu(111) surfaces
Phivos Mavropoulos, Samir Lounis, Stefan Blügel
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter…
A polarizable interatomic force field for TiO parameterized using density functional theory
X. J. Han, L. Bergqvist, P. H. Dederichs +4
We report a classical interatomic force field for TiO, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structu…
Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures
Ersoy Sasioglu
Combining density-functional theory calculations with many-body Green's-function technique, we reveal that the macroscopic magnetization in half-metallic antiferromagnets does not…
Ferromagnetism in Nitrogen-doped MgO
Phivos Mavropoulos, Marjana Lezaic, Stefan Blügel
The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms…
Effective Elastic Moduli in Solids with High Crack Density
Robert Spatschek, Clemens Gugenberger, Efim Brener
We investigate the weakening of elastic materials through randomly distributed circles and cracks numerically and compare the results to predictions from homogenization theories. W…
Lattice Dynamics and High Pressure Phase Stability of Zircon Structured Natural Silicates
Preyoshi P. Bose, R. Mittal, S. L. Chaplot
We report a lattice dynamics study of relative stability of various phases of natural silicates MSiO4 (M=Zr, Hf, Th, U) as a function of pressure (P) and temperature (T), which is…