Abstract
Relativistic linear muffin-tin orbital (LMTO) calculations of the enthalpy for potassium as a function of pressure and crystal structure (bcc, fcc, ideal hcp, and ideal Sm-type lattices) indicate a structural bcc-fcc phase transition at 107 kbar. This agrees with the observed room-temperature transition at 114 kbar, and is explained as being due to an s- to d-electron transfer. The pressure-induced changes of the Fermi surface and average optical mass are also investigated. The results of the band-structure calculations are used to derive the optical conductivity of potassium at the equilibrium lattice constant and under pressure. Good agreement is obtained with experimental optical data at zero pressure. Under compression the interband transitions become more intensified, as is observed experimentally. New features in the optical spectra of the fcc phase are predicted and their origin in the k space is examined.
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