Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_xZn_1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_xZn_1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_xZn_1-xOO ternary alloys first decreases,then increases with the increasing pressure.     

Crystal structures and electronic properties of solid fluorine under high pressure

As the previously proposed structures of C2/m and C2/c possess similar enthalpies and x-ray diffraction patterns, the space group of fluorine at ambient pressure is in controversy. We successfully obtain its thermodynamically stable lowpressure phase, which shares the same structure as the earlier known C2/c. Further investigations on phonon spectra reveal the instability of the C2/m structure with imaginary frequency in the Brillouin zone and confirm the dynamically stable property of the C2/c structure at the same time. Compressing fluorine up to 8 GPa, the C2/c phase is found to undergo a phase transition to a new structure with a space group of Cmca. Electronic energy band structures indicate the insulating feature of C2/c and Cmca with no bands across the Fermi level. The infrared(IR) and Raman spectra of C2/c and Cmca at selected pressures are calculated to provide useful information to future experiments.