Structure and dynamics of Rh surfaces

Details Structure and dynamics of Rh surfaces Structure and dynamics of Rh surfaces

1997-11-27

arxiv.org/abs/cond-mat/9711293v1

Physics

Condensed Matter

Materials Science

9 pages, 7 figures, scheduled to appear in Phys. Rev. B, Feb. 15 (1998). Other related publications can be found at http://w

Scientific paper

10.1103/PhysRevB.57.4768

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.

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