Self-consistent study of electron confinement to metallic thin films on solid surfaces

Abstract

We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a one-dimensional approach. The model is applied to Pb layers grown on the Cu(111) surface. More specifically, Pb is modeled as stabilized jellium and the Cu(111) substrate is represented by a one-dimensional pseudopotential that reproduces experimental positions of both the Cu Fermi level and the energy gap of the band structure projected along the (111) direction. The model is used to study the quantum well states in the Pb overlayer. Their analysis gives the strength of the electron confinement barriers at the interface and at the surface facing the vacuum. Our results and analysis support the interpretation of the quantum well state spectra measured by the scanning tunneling spectroscopy.

12 pages, 8 figures and 1 table. Submitted to PRB

References in corpus (7)

• A novel multigrid method for electronic structure calculations
• Lifetimes of image-potential states on copper surfaces
• Quantum size effects in Pb islands on Cu(111): Electronic-structure calculations
• Quantum size effects in the low temperature layer-by-layer growth of Pb on Ge(001)
• Slabs of stabilized jellium: Quantum-size and self-compression effects
• Metallic slabs: Perturbative treatments based on jellium
• MIKA: a multigrid-based program package for electronic structure calculations

Cited by in corpus (5)

• Three real-space discretization techniques in electronic structure calculations
• Restored quantum size effects of Pb overlayers at high coverages
• Vacuum fluctuation forces between ultra-thin films
• Quantum size effects of Pb overlayers at high coverages
• Size quantization effects in thin film Casimir interaction