Abstract
We have studied the crystal structures of cesium metal under high compressions by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. Our results confirm the recent high pressure experimental observations of crystallographic phase transformations in Cs [Schwarz et al., Phys. Rev. Lett. 81, 2711 (1998)]. The calculated transition pressures agree well with the measured data. Also the computed axial $c/a$ ratio for Cs-IV and Cs-VI is found to be in good agreement with experiment. Similarly the calculated a/b, c/b ratios as well as the three internal parameters for the Cs-V phase agrees very well with measurement. The structural stability of different phases in Cs is also supported by canonical d-band model calculations.
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