Structure and dynamics of Rh surfaces

Lattice relaxations, surface phonon spectra, surface energies, and work functions are calculated for Rh(100) and Rh(110) surfaces using density-functional theory and the full-potential linearized augmented plane wave method. Both, the local-density approximation and the generalized gradient approximation to the exchange-correlation functional are considered. The force constants are obtained from the directly calculated atomic forces, and the temperature dependence of the surface relaxation is evaluated by minimizing the free energy of the system. The anharmonicity of the atomic vibrations is taken into account within the quasiharmonic approximation. The importance of contributions from different phonons to the surface relaxation is analyzed.Comment: 9 pages, 7 figures, scheduled to appear in Phys. Rev. B, Feb. 15 (1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Patterned nanostructure in AgCo/Pt/MgO(001) thin film

The formation of patterned nanostructure in AgCo/Pt/MgO(001) thin film is simulated by a technique of combining molecular dynamics and phase-field theory. The dislocation (strain) network existing in Pt/MgO is used as a template whose pattern is transferred to AgCo phase in spinodal decomposition, resulting in regular arrays of Co islands that are attracted by the dislocations. The influence of various factors, such as component concentration and film thickness, is studied. It is found that the spinodal decomposition of AgCo in this system is mainly characterized by a competition between a surface-directed layer structure and the strain-induced patterned structure, where the patterned Ag-Co structure only dominates in a small range near the interface (less than 10 atomic layers). However, if the interlayer diffusion can be minimized by controlling film growth conditions, it is shown that the patterned structure can be formed throughout the entire film.Comment: 8 pages, 12 figure