Structural and Bonding Changes in Cesium Iodide at High Pressures

Abstract

Cesium iodide, a simple ionic salt at low pressures, undergoes a second-order transformation at 40 gigapascals (400 kilobars) from the cubic B2 (cesium chloride-type) structure to the body-centered tetragonal structure. Also, the energy gap between valence and conduction bands decreases from 6.4 electron volts at zero pressure to about 1.7 electron volts at 60 gigapascals, transforming cesium iodide from a highly ionic compound to a semiconductor. The structural transition increases the rate at which the band gap closes, and an extrapolation suggests that cesium iodide becomes metallic near (or somewhat above) 100 gigapascals. Similar changes in bonding character are likely to occur in other alkali halides at pressures above 100 gigapascals.