Study of hole and exciton autolocalization in a calcium fluoride crystal by means of molecular dynamics from first principles
| Autor: | A. S. Mysovsky, N. G. Chuklina |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Range (particle radiation)
Materials science Exciton Hadron General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Crystal Molecular dynamics chemistry 0103 physical sciences Fluorine Density functional theory Diffusion (business) 010306 general physics 0210 nano-technology |
| Zdroj: | Bulletin of the Russian Academy of Sciences: Physics. 81:1278-1281 |
| ISSN: | 1934-9432 1062-8738 |
| Popis: | Results from theoretical simulations of an autolocalized hole (V k center) and an autolocalized exciton in CaF2 crystal by meand of ab initio molecular dynamics are presented. All calculations are performed using the density functional theory in the DFT + U approximation. Mechanisms of the diffusion of the V k center and restructuring between different configurations of an autolocalized exciton in the free crystal and in the presence of the axial stress are identified by simulating the molecular dynamics in the 50 to 450 K range of temperatures. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink