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Title: Pressure-induced pseudoatom bonding collapse and isosymmetric phase transition in Zr{sub 2}Cu: First-principles predictions

The structural evolution of tetragonal Zr{sub 2}Cu has been investigated under high pressures up to 70 GPa by means of density functional theory. Our calculations predict a pressure-induced isosymmetric transition where the tetragonal symmetry (I4/mmm) is retained during the entire compression as well as decompression process while its axial ratio (c/a) undergoes a transition from ∼3.5 to ∼4.2 at around 35 GPa with a hysteresis width of about 4 GPa accompanied by an obvious volume collapse of 1.8% and anomalous elastic properties such as weak mechanical stability, dramatically high elastic anisotropy, and low Young's modulus. Crystallographically, the tetragonal axial ratio shift renders this transition analogous to a simple bcc-to-fcc structural transition, which implies it might be densification-driven. Electronically, the ambient Zr{sub 2}Cu is uncovered with an intriguing pseudo BaFe{sub 2}As{sub 2}-type structure, which upon the phase transition undergoes an electron density topological change and collapses to an atomic-sandwich-like structure. The pseudo BaFe{sub 2}As{sub 2}-type structure is demonstrated to be shaped by hybridized dxz + yz electronic states below Fermi level, while the high pressure straight Zr-Zr bonding is accommodated by electronic states near Fermi level with dx{sup 2} − y{sup 2} dominant features.
Authors:
; ; ; ; ; ;  [1]
  1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)
Publication Date:
OSTI Identifier:
22253702
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 23; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; AXIAL RATIO; BCC LATTICES; DENSITY FUNCTIONAL METHOD; ELASTICITY; FCC LATTICES; FERMI LEVEL; FORECASTING; HYSTERESIS; PHASE TRANSFORMATIONS; STABILITY; TETRAGONAL LATTICES; YOUNG MODULUS