First-Principles Calculation of Elastic Properties
Abstract
Many first-principles calculations of the electronic structure and total energy of solids have been carried out since the development of high-speed computers (Pickett,1985). In our group, these calculations have been used to determine equations of state of ionic materials (Feldman et al., 1987, 1988; Mehl et al., 1988) and metals (Sigalas et al., 1990, 1992; Papaconstantopoulos and Singh, 1990; Singh and Papaconstantopoulos,1990), the pressure at which structural phase transitions occur (Feldman et al., 1988; Mehl et al., 1988), phonon frequencies (Mehl and Pickett, 1989), and new structures (Boyer et al., 1991). The calculations demonstrated the reliability of the technique for predicting ground-state properties of solids.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1994
- Accession Number
- AD1120903
Entities
People
- Barry M. Klein
- Dimitris A. Papaconstantopoulos
- Michael J. Mehl
Organizations
- United States Naval Research Laboratory