Generalized embedded-atom format for semiconductors
- 15 January 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 41 (2), 1247-1250
- https://doi.org/10.1103/physrevb.41.1247
Abstract
A new type of total-energy functional for semiconductors is proposed, using a form based on an approximate quantum-mecahnical analysis. Two new types of terms are included: pair terms giving a matrix description of an atom’s local environment, and cluster terms describing the ring topology. The scheme reproduces both the covalent and metallic behavior of semiconductor materials in the appropriate limits. A parametrized form of the scheme is applied to Si.Keywords
This publication has 35 references indexed in Scilit:
- Surface and Thermodynamic Interatomic Force Fields for Silicon Clusters and Bulk PhasesPhysical Review Letters, 1989
- Interatomic Potentials with Multi‐Body InteractionsPhysica Status Solidi (b), 1988
- Lattice Dynamics of Silicon with Empirical Many-Body PotentialsPhysical Review Letters, 1988
- New empirical approach for the structure and energy of covalent systemsPhysical Review B, 1988
- Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for SiliconPhysical Review Letters, 1987
- Orbital symmetrisation of the recursion methodJournal of Physics C: Solid State Physics, 1987
- ErratumPhilosophical Magazine A, 1986
- A simple empirical N-body potential for transition metalsPhilosophical Magazine A, 1984
- Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metalsPhysical Review B, 1984
- Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in MetalsPhysical Review Letters, 1983