Tight-binding molecular dynamics simulation of ZnSe liquid within the local environment dependence
| Autor: | Amel Laref |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Hamiltonian matrix
Materials science General Chemistry Molecular Dynamics Simulation Molecular physics Displacement (vector) Condensed Matter::Materials Science Computational Mathematics Molecular dynamics Tight binding Zinc Compounds Melting point Local environment Statistical physics Selenium Compounds |
| Zdroj: | Journal of computational chemistry. 33(1) |
| ISSN: | 1096-987X |
| Popis: | We investigate the structural, electronic and dynamical properties of ZnSe liquid using tight-binding molecular dynamics (TBMD) simulations. We report the TBMD calculations for the solid and liquid forms of the ZnSe compound. To produce more realistic results the TB model includes the local environment dependence in the Hamiltonian matrix at finite temperature for ZnSe. To further demonstrate the efficiency of the TBMD approach, we present results for finite temperature physical properties of ZnSe liquid. We are able to show good agreement with experiment for the atomic mean-squared displacement and melting point. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 |
| Databáze: | OpenAIRE |
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