First-Principles Investigation of Electronic Structure and Dynamic Properties of SrCl₂ under High Pressure

Abstract:

We present an investigation of electronic structure and dynamic properties of SrCl₂ under high pressure using density functional theory (DFT). The calculated electronic structures show that SrCl₂ is an insulator with a band gap of 5.22 eV at ambient conditions. The band gap initially increases with pressure, then decreases upon further compression leading to band overlap metallization. The pressure of metallization is predicted to be 102 GPa. The calculated phonon curves indicates that the sequence of the pressure-induced structural transition of SrCl₂ is from fluorite structure (Fm3m) to orthorhombic structure (Pnma), then to hexagonal structure (P6₃/mmc).

• Periodical: Applied Mechanics and Materials (Volumes 543-547)
• Pages: 3939-3942
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.543-547.3939
• Online since: March 2014
• Authors: Ai Min Hao*
• Keywords: Dynamic Propertry, Electronic Structure, First-Principles Calculations, High-Pressure

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