Calculated Pressure Induced BCC-FCC Phase Transitions in Alkali Metals

Authors: HAMDİ DAĞISTANLI, RIZA HALUK MUTLU

Abstract: The partial occupation numbers and density of states (DOS), and the total DOS at the Fermi level are calculated as a function of reduced atomic volume for bcc and fcc alkali metals employing the linear-muffin-tin-orbital (LMTO) method. By means of the abrupt changes obtained in the partial and total DOS values at the Fermi level, good agreement with regard to experiment were found in predicting the bcc-fcc transition volumes of the alkali metals.

Keywords: Pressure, Phase Transformations, Alkali Metals, Electronic Structure Calculations, LMTO Method

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