Structure and dynamics of Rh surfaces

TL;DR

This paper investigates the structural and dynamic properties of Rh surfaces using advanced computational methods, analyzing surface relaxations, phonon spectra, and temperature effects with density-functional theory.

Contribution

It provides a comprehensive computational analysis of Rh(100) and Rh(110) surfaces, including surface relaxations, phonon spectra, and temperature-dependent effects using DFT and quasiharmonic approximation.

Findings

Calculated surface relaxations and energies for Rh surfaces.

Analyzed phonon spectra and vibrational anharmonicity.

Evaluated temperature dependence of surface properties.

Abstract

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.