The Periodic LUC‐MINDO Method and its Application to Diamond
- 1 March 1988
- journal article
- research article
- Published by Wiley in Physica Status Solidi (b)
- Vol. 146 (1) , 149-160
- https://doi.org/10.1002/pssb.2221460115
Abstract
In previous work it is shown that neither the periodic LUC‐CNDO nor LUC‐INDO formalisms are accurate enough to yield reliable values for the bulk properties of the homopolar covalent solids. Calculations based on the more sophisticated MINDO molecular orbital method appears more successful, however. In this paper the periodic LUC‐MINDO method is outlined and its application to diamond is considered. The predicted one‐electron eigenvalues, bulk elastic constants, and phonon frequencies are now found to be in very satisfactory agreement with experiment.Keywords
This publication has 43 references indexed in Scilit:
- A Reformulation of the LUC‐CNDO Approach to the Properties of Solids. Application to Diamond and SiliconPhysica Status Solidi (b), 1986
- Structural-energy calculations based on norm-conserving pseudopotentials and localized Gaussian orbitalsPhysical Review B, 1981
- Theoretical studies of Si(111) surface structuresJournal of Vacuum Science and Technology, 1981
- Origins of (111) surface reconstructions of Si and GeJournal of Vacuum Science and Technology, 1980
- Si(100) surfaces: Atomic and electronic structuresJournal of Vacuum Science and Technology, 1979
- Electronic structure of a Ti(0001) filmPhysical Review B, 1979
- Atomic and Electronic Structures of Reconstructed Si(100) SurfacesPhysical Review Letters, 1979
- Special points for Brillouin-zone integrationsPhysical Review B, 1976
- Self-Consistent Pseudopotential Calculations on Si(111) Unreconstructed and (2×1) Reconstructed SurfacesPhysical Review Letters, 1975
- Ground States of σ-Bonded Molecules. IV. The MINDO Method and Its Application to HydrocarbonsThe Journal of Chemical Physics, 1969