May, 2009
Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab initio study
JOURNAL OF PHYSICS-CONDENSED MATTER
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- 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
- ID information
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- DOI : 10.1088/0953-8984/21/18/185403
- ISSN : 0953-8984
- Web of Science ID : WOS:000264934400021