Electronic structure and bonding in ternary Zintl phases: LiAlSi
- 15 November 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 32 (10), 6490-6497
- https://doi.org/10.1103/physrevb.32.6490
Abstract
The volume dependence of the total energy of LiAlSi compounds in three hypothetical cubic cF12 structures with F4¯3m symmetry are calculated within the local-density approximation. Predictions of structural stability agree with observations. The bonding in the stable structure, where Al and Si form a zinc-blende substructure and Li and Al are arranged in a NaCl substructure, is characterized by strong covalent Al—Si bonds. The band structure is very similar to that of pure Si. Trends in the calculated physical properties of the series, Si, LiAlSi, LiAl, are discussed. Structural phase transitions and insulator-metal-insulator transitions in LiAlSi under pressure are predicted.Keywords
This publication has 13 references indexed in Scilit:
- Structural phase stability ofB2andB32intermetallic compoundsPhysical Review B, 1985
- Relativistic and core-relaxation effects on the energy bands of gallium arsenide and germaniumPhysical Review B, 1985
- Electronic structure of GaAs under strainPhysical Review B, 1984
- Nonspherical charge distributions and electrostatic interactions in crystalsPhysical Review B, 1984
- Semiconductor Charge Densities with Hard-Core and Soft-Core PseudopotentialsPhysical Review Letters, 1979
- Linear methods in band theoryPhysical Review B, 1975
- A local exchange-correlation potential for the spin polarized case. iJournal of Physics C: Solid State Physics, 1972
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964