Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China
The DOS (density of states) and the optical properties of HgS under high pressure are studied with the first-principle computations. The change of the imaginary part, epsilon(2)(omega), of the dielectric function shows that HgS tends to metallization with increasing pressure, and this well agrees with the band gap calculations and the conductivities measurement results in the previous work. Under the pressures below 15 GPa, epsilon(2)(omega) is relatively anisotropic and tends to be more anisotropic with increasing pressure; while under the pressures above 15 GPa, the anisotropy decreases and finally becomes almost absolutely isotropic after the phase transition. The behavior of epsilon(2)(omega) is strongly related to the structure change in the cinnabar to rocksalt phase transition process under high pressure. (c) 2006 Elsevier Ltd. All rights reserved.