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Abstract:
We have investigated the structural properties of the intermetallic
compound TmGa2 under hydrostatic pressures up to 45 GPa by means of
X-ray powder diffraction in diamond anvil cells. The orthorhombic
low-pressure modification of the KHg2 (CeCu2) type undergoes a
structural phase transition at 21(3) GPa into a high-pressure
modification of the AlB2 structure type. TB-LMTO-ASA calculations and
use of the electron localization function confirm that the structural
change from a three-dimensional gallium network to a layered structure
is associated with a transition from a tetrahedral homonuclear gallium
network to a trigonal planar one.
