Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
- 15 November 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 26 (10) , 5668-5687
- https://doi.org/10.1103/physrevb.26.5668
Abstract
We demonstrate that not only the static structural properties but also the crystal stability and pressure-induced phase transformations in solids can be accurately described employing an ab initio pseudopotential method within the local-density-functional formalism. With the use of atomic numbers of constituent elements and a subset of crystal structures as the only input information, the calculated structural properties of Si and Ge are in excellent agreement with experiment.Keywords
This publication has 76 references indexed in Scilit:
- Microscopic theory of the static structural properties and phase transformation of GeSolid State Communications, 1981
- Microscopic Theory of the Phase Transformation and Lattice Dynamics of SiPhysical Review Letters, 1980
- Static compression of silicon in the [100] and in the [111] directionsJournal of Applied Physics, 1980
- Ultrahigh pressure diamond-anvil cell and several semiconductor phase transition pressures in relation to the fixed point pressure scaleReview of Scientific Instruments, 1975
- Revised Calibration for High Pressure Electrical Resistance CellReview of Scientific Instruments, 1970
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964
- Crystal Structures at High Pressures of Metallic Modifications of Compounds of Indium, Gallium, and AluminumScience, 1963
- Crystal Structures at High Pressures of Metallic Modifications of Silicon and GermaniumScience, 1963
- Pressure induced phase transitions in silicon, germanium and some III–V compoundsJournal of Physics and Chemistry of Solids, 1962