Pressure-induced phase transitions of AX2-type iron pnictides

An abinitio study

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

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

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
Volume21
Issue number18
DOIs
Publication statusPublished - 2009

Fingerprint

Group 5A compounds
Iron
Phase transitions
iron
Pyrites
pyrites
bulk modulus
Density (specific gravity)
Density functional theory
crossovers
Elastic moduli
Metals
Semiconductor materials
density functional theory
gradients
approximation
metals
pyrite

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Pressure-induced phase transitions of AX2-type iron pnictides : An abinitio study. / Wu, X.; Steinle-Neumann, G.; Qin, S.; Kanzaki, Masami; Dubrovinsky, L.

In: Journal of Physics Condensed Matter, Vol. 21, No. 18, 185403, 2009.

Research output: Contribution to journalArticle

Wu, X. ; Steinle-Neumann, G. ; Qin, S. ; Kanzaki, Masami ; Dubrovinsky, L. / Pressure-induced phase transitions of AX2-type iron pnictides : An abinitio study. In: Journal of Physics Condensed Matter. 2009 ; Vol. 21, No. 18.
@article{a33dff7648584b10b67cc0ddbfe7683b,
title = "Pressure-induced phase transitions of AX2-type iron pnictides: An abinitio study",
abstract = "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.",
author = "X. Wu and G. Steinle-Neumann and S. Qin and Masami Kanzaki and L. Dubrovinsky",
year = "2009",
doi = "10.1088/0953-8984/21/18/185403",
language = "English",
volume = "21",
journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "18",

}

TY - JOUR

T1 - Pressure-induced phase transitions of AX2-type iron pnictides

T2 - An abinitio study

AU - Wu, X.

AU - Steinle-Neumann, G.

AU - Qin, S.

AU - Kanzaki, Masami

AU - Dubrovinsky, L.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=65549098907&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=65549098907&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/21/18/185403

DO - 10.1088/0953-8984/21/18/185403

M3 - Article

VL - 21

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 18

M1 - 185403

ER -