structural phase transition
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Abstract In this article, we report detailed theoretical investigations of topological phases in a new non-centrosymmetric half Heusler compound LiAuBi upto a pressure of 30 GPa. It is found that the compound forms into a dynamically stable face centered cubic (FCC) lattice structure of space group F ¯43m (216) at ambient pressure. The compound is topologically non-trivial at ambient pressure, but undergoes a quantum phase transition to trivial topological phase at 23.4 GPa. However, the detailed investigations show a structural phase transition from FCC lattice (space group 216) to a honeycomb lattice (space group 194) at 13 GPa, which is also associated with a non-trivial to trivial topological phase transition. Further investigations show that the compound also carries appreciable thermoelectric properties at ambient pressure. The figure of merit (ZT) increases from 0.21 at room temperature to a maximum value of 0.22 at 500K. The theoretical findings show its potential for practical applications in spintronics as well as thermoelectricity, therefore LiAuBi needs to be synthesized and investigated experimentally for its applications.

Abstract The equiatomic metal-rich phosphide NbCrP shows a structural phase transition around 125 K. The structures of the high- and low-temperature modifications were refined from single crystal X-ray diffractometer data of an un-twinned crystal: TiNiSi type, Pnma, a = 619.80(2), b = 353.74(4), c = 735.24(6) pm, wR = 0.0706, 288 F 2 values, 20 variables at 240 K and P121/c1, a = 630.59(3), b = 739.64(4), c = 933.09(5) pm, β = 132.491(6)°, wR = 0.0531, 1007 F 2 values, 57 variables at 90 K. The structural phase transition is of a classical Peierls type. The equidistant chromium chain in HT-NbCrP (353.7 pm Cr–Cr) splits pairwise into shorter (315.2 pm) and longer (373.2 pm) Cr–Cr distances. This goes along with a strengthening of Cr–P bonding. The superstructure formation is discussed on the basis of a group–subgroup scheme. Electronic structure calculations show a lifting of band degeneracy. Protection of the non-symmorphic symmetry of space group Pnma is crucial for the phase transition. The estimated charge modulation is consistent with the interpretation as Peierls transition.