Elastic constants and phonon frequencies of Si calculated by a fast full-potential linear-muffin-tin-orbital method
- 15 July 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 38 (2), 1537-1540
- https://doi.org/10.1103/physrevb.38.1537
Abstract
A new approach for including full-potential terms in a linear-muffin-tin-orbital calculation is presented. The implementation for crystals leads to a method which is at the same time fast and accurate. Calculated elastic constants and phonon frequencies for Si agree well with experiment.Keywords
This publication has 11 references indexed in Scilit:
- Method for calculating the electronic structures of large molecules; helical polymersThe Journal of Chemical Physics, 1987
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Explicit, First-Principles Tight-Binding TheoryPhysical Review Letters, 1984
- Theory of lattice-dynamical properties of solids: Application to Si and GePhysical Review B, 1982
- Self-consistent electronic structure of Si, Ge and diamond by the LMTO-ASA methodSolid State Communications, 1980
- Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalismPhysical Review B, 1980
- Muffin-tin orbitals and the total energy of atomic clustersPhysical Review B, 1977
- Linear methods in band theoryPhysical Review B, 1975
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971
- Electronic Band Structure and Optical Properties of Graphite from a Variational ApproachPhysical Review B, 1970