Pressure-induced phase transitions of AX2-type iron pnictides: An abinitio study

X. Wu, G. Steinle-Neumann, S. Qin, M. Kanzaki, L. Dubrovinsky

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22 Citations (Scopus)


An investigation into the high-pressure behavior of AX2-type iron pnictides was conducted using first-principles calculations based on density functional theory within the generalized gradient approximation. Our results demonstrate that a phase transition from the marcasite to the CuAl 2 occurs at 108GPa for FeP2, at 92GPa for FeAs 2, and at 38GPa for FeSb2, accompanying a semiconductor-to-metal crossover. A linear relationship between bulk moduli and the inverse specific volume is proposed to be B0 = 17 498/V 0-45.9GPa for the marcasite-type phase and B0 = 31 798/V0-67.5GPa for the CuAl2-type phase. According to the observed structural evolutions, we claim that the regular marcasite transforms to the CuAl2-type phase and the anomalous marcasite transforms to the pyrite-type phase at high pressures.

Original languageEnglish
Article number185403
JournalJournal of Physics Condensed Matter
Issue number18
Publication statusPublished - 2009

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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