Structural phase transition of TmGa2 at high pressure

Schwarz, U.; Bräuninger, S.; Grin, Yu.; Syassen, K.

doi:10.1016/S0925-8388(96)02492-9

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Structural phase transition of TmGa₂ at high pressure

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Schwarz, U., Bräuninger, S., Grin, Y., & Syassen, K. (1996). Structural phase transition of TmGa₂ at high pressure. Journal of Alloys and Compounds, 245, 23-29. doi:10.1016/S0925-8388(96)02492-9.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-9177-C

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.