Ab initiomolecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge
- 15 September 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (12) , 8342-8347
- https://doi.org/10.1103/physrevb.50.8342
Abstract
We present results of a first-principles molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge. In agreement with experiments, the electronic density of states shows that liquid Ge is metallic. However, an analysis of the electronic charge density, pair correlation function, and structure factor shows the existence of some covalent bonds in the liquid. These bonds give rise to broad bands in the power spectrum, reminiscent of the vibrational modes of crystalline Ge. They are also responsible for the low coordination number found in the melt. The calculated diffusion coefficient is also in agreement with available experimental results.Keywords
This publication has 25 references indexed in Scilit:
- Metallization and incomplete melting of a semiconductor surface at high temperaturePhysical Review Letters, 1994
- Structural, electronic, and vibrational properties of liquid and amorphous silicon: Tight-binding molecular-dynamics approachPhysical Review B, 1994
- Do we know the true structure of Ge(111)c(2×8)?Physical Review Letters, 1992
- Density-functional study of C, Si, and Ge metallic liquidsPhysical Review Letters, 1990
- A molecular dynamics study of the structure of liquid germaniumJournal of Physics: Condensed Matter, 1989
- The Electronic Structure of Liquid GermaniumEurophysics Letters, 1988
- The structure of the elements in the liquid stateJournal of Physics F: Metal Physics, 1984
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Structure of molten silicon and germanium by X-ray diffractionZeitschrift für Physik B Condensed Matter, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965