First-principles study of rare-earth-doped superconducting CaFe 2As 2

A. Sanna; G. Profeta; S. Massidda; E. K.U. Gross

doi:10.1103/PhysRevB.86.014507

First-principles study of rare-earth-doped superconducting CaFe ₂As ₂

A. Sanna, G. Profeta, S. Massidda, E. K.U. Gross

Research output: Contribution to journal › Article › peer-review

Abstract

We report a systematic and ab initio electronic structure calculation of Ca _0.75M _0.25Fe ₂As ₂ with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe ₂As ₂ compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.

Original language	English
Article number	014507
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	86
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.86.014507
State	Published - 9 Jul 2012
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.86.014507

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abstract = "We report a systematic and ab initio electronic structure calculation of Ca 0.75M 0.25Fe 2As 2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe 2As 2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.",

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AU - Sanna, A.

AU - Profeta, G.

AU - Massidda, S.

AU - Gross, E. K.U.

PY - 2012/7/9

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N2 - We report a systematic and ab initio electronic structure calculation of Ca 0.75M 0.25Fe 2As 2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe 2As 2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.

AB - We report a systematic and ab initio electronic structure calculation of Ca 0.75M 0.25Fe 2As 2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe 2As 2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 1

M1 - 014507

ER -

First-principles study of rare-earth-doped superconducting CaFe ₂As ₂

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All Science Journal Classification (ASJC) codes

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