Pressure-induced structural transition in PuTe

The structural stability, electronic and optical properties of PuTe under high pressure are investigated by using density functional theory (DFT), in the presence and absence of spin-orbit coupling (SOC). There exists a structural phase transition from NaCl-type (B1) structure to CsCl-type (B2) structure at the transition pressure of 14.8 GPa (without SOC) and 31.7 GPa (with SOC). The electronic density of states (DOS) show that the f-electrons of Pu are more localized and concentrated in a narrow peak near the Fermi level. The band structure shows B1-PuTe is metallic. A pseudogap appears around the Fermi level of the total density of states of B1 phase PuTe, which may contribute to its stability. The calculated reflectivity R(ω) shows agreement with the available experimental results.