Pressure-induced structural changes in liquid cadmium telluride: Ab initio molecular dynamics study
The structural and electronic properties of liquid CdTe under pressure are studied by ab initio molecular dynamics simulations. It is shown that the pressure dependence of the static structure factor observed by the recent x-ray-diffraction experiments is successfully reproduced by our simulations for a wide range of pressure up to about 20GPa . The population analysis, as well as the electronic density of states, reveals that the covalent-bonding interaction between Cd and Te atoms is retained in the liquid state below 4GPa . It is found that short-range correlations between like atoms become important at higher pressures accompanying metallization, i.e., Cd-Cd and Te-Te correlations appear in the first-coordination shell around each Cd and Te above about 4 and 8GPa , respectively.
Physical Review B
- Pub Date:
- March 2008
- Liquid metals and alloys;
- Electronic structure of liquid metals and semiconductors and their alloys;
- Molecular dynamics calculations and other numerical simulations