Transferable tight-binding potential for germanium

• Published in: Journal of physics. Condensed matter Vol. 24; no. 30; p. 305802
• Main Authors: Li, P F, Pan, B C
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.08.2012; Institute of Physics
• Subjects: Bonding; Condensed matter; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory; Diamonds; Dispersions; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Elemental semiconductors; Exact sciences and technology; Germanium; Mathematical models; Nanowires; Physics; Band structure; Point defects; Pair potentials; Surface reconstruction; Electronic structure; Tight binding approximation; Phonon dispersion; Surface defect; Density functional method; Germanium; Atomic structure; Cohesive energy; Atomic clusters
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/24/30/305802

We report a new tight-binding potential model for Ge. In this model, the bonding environment around each bond is taken into account. The features of this model are extensively examined using various structures, such as the diamond bulk with point defects, reconstructed surfaces, nanowires and small and medium-sized clusters. The resulting configurations, energies and the phonon dispersion as well as the electronic structures of the tested systems are in agreement with those predicted at the level of density functional theory. This indicates that the new model is able to handle complex Ge-based materials.