First-principle study of solid neon under high compression
| Autor: | Xiu-zhang Tang, Yi-kang Pu, Yi-guang He |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
GW approximation
Phase transition Equation of state Materials science Condensed matter physics Band gap chemistry.chemical_element Condensed Matter Physics Electronic Optical and Magnetic Materials Neon chemistry Phase (matter) Direct and indirect band gaps Electrical and Electronic Engineering Atomic physics Electronic band structure |
| Zdroj: | Physica B: Condensed Matter. 405:4335-4338 |
| ISSN: | 0921-4526 |
| Popis: | Crystal structure, metallization and equation of state of solid neon at extremely high pressures are studied with first-principle simulations. Density functional (DFT) calculations based on the generalized gradient approximation (GGA) show that solid neon adopts the fcc phase up to pressures of 256 TPa. Solid fcc neon exhibits a direct band gap at low densities and an indirect band gap at high densities. The band gap of solid fcc neon closes at a density of 74.9 g/cm 3 and a pressure of 142 TPa, which is about 8% larger than the prediction of linear combination of Gaussian-type orbital (LCGTO) [3] . Further, GW approximation calculations predict that the metallization density and metallization pressure of solid fcc neon are 83.1 g/cm 3 and 176 TPa, respectively. Finally, the equation of state of solid neon up to 3800 TPa are calculated and fit functions are presented. |
| Databáze: | OpenAIRE |
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