First-principles calculations of the effect of pressure on the iron-based superconductor LaFeAsO

Hiroki Nakamura; Masahiko Machida

doi:10.1103/PhysRevB.80.165111

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First-principles calculations of the effect of pressure on the iron-based superconductor LaFeAsO

Hiroki Nakamura, Masahiko Machida

DOI 10.1103/PhysRevB.80.165111 · Physical Review B

T1

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Abstract

We perform first-principles calculations for an iron-based superconductor LaFeAsO in order to study its pressure effects. As the pressure increases, we find a change from monotonic to nonmonotonic shrinking manner in lattice constants and related crystalline parameters at 20 GPa and a structural transition from the orthorhombic to the tetragonal crystal with a disappearance of the antiferromagnetically ordered moment at 24 GPa in an excellent agreement with an experimental observation. Moreover, the calculations reveal that the structural transition is almost the phase transition of the second order. We further explore a very high-pressure range and find that the contraction of the distance between As and Fe plane stops above 100 GPa although the c-axis lattice constant continues to shrink.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaFeAsO1-xFx Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	26	Pressure unresolved	unknown
LaFeAsO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20	12 GPa	unknown
CaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30	4 GPa	unknown
SrFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30	4 GPa	unknown
EuFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30	3 GPa	unknown
BaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	29	4 GPa	unknown
LaFeAsOxF1-x Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	43	5 GPa	unknown
LaFeAsOxF1-x Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	26	Pressure unresolved	unknown
FeSe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30	Pressure not reported	unknown