Papers

May, 2009

Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab initio study

JOURNAL OF PHYSICS-CONDENSED MATTER
  • X. Wu
  • ,
  • G. Steinle-Neumann
  • ,
  • S. Qin
  • ,
  • M. Kanzaki
  • ,
  • L. Dubrovinsky

Volume
21
Number
18
First page
185403
Last page
Language
English
Publishing type
Research paper (scientific journal)
DOI
10.1088/0953-8984/21/18/185403
Publisher
IOP PUBLISHING LTD

An investigation into the high-pressure behavior of AX(2)-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 CuAl2 occurs at 108 GPa for FeP2, at 92 GPa for FeAs2, and at 38 GPa for FeSb2, accompanying a semiconductor-to-metal crossover. A linear relationship between bulk moduli and the inverse specific volume is proposed to be B-0 = 17498/V-0 - 45.9 GPa for the marcasite-type phase and B-0 = 31798/V-0 - 67.5 GPa 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.

Link information
DOI
https://doi.org/10.1088/0953-8984/21/18/185403
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000264934400021&DestApp=WOS_CPL
ID information
  • DOI : 10.1088/0953-8984/21/18/185403
  • ISSN : 0953-8984
  • Web of Science ID : WOS:000264934400021

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