In-plane uniaxial stress effects on the structural and electronic properties of BaFe2As2 and CaFe2As2

Milan Tomić, Harald Olaf Jeschke, Rafael M. Fernandes, Roser Valentí

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Starting from the orthorhombic magnetically ordered phase, we investigate the effects of uniaxial tensile and compressive stresses along a, b, and the diagonal a+b directions in BaFe2As2 and CaFe 2As2 in the framework of ab initio density functional theory (DFT) and a phenomonological Ginzburg-Landau model. While - contrary to the application of hydrostatic or c-axis uniaxial pressure - both systems remain in the orthorhombic phase with a pressure-dependent nonzero magnetic moment, we observe a sign-changing jump in the orthorhombicity at a critical uniaxial pressure, accompanied by a reversal of the orbital occupancy and a switch between the ferromagnetic and antiferromagnetic directions. Our Ginzburg-Landau analysis reveals that this behavior is a direct consequence of the competition between the intrinsic magneto-elastic coupling of the system and the applied compressive stress, which helps the system to overcome the energy barrier between the two possible magneto-elastic ground states. Our results shed light on the mechanisms involved in the detwinning process of an orthorhombic iron-pnictide crystal and on the changes in the magnetic properties of a system under uniaxial stress.

Original languageEnglish
Article number174503
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number17
DOIs
Publication statusPublished - May 9 2013
Externally publishedYes

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Electronic properties
Structural properties
Compressive stress
electronics
Group 5A compounds
Energy barriers
hydrostatics
Magnetic moments
tensile stress
Tensile stress
Ground state
Density functional theory
Magnetic properties
Iron
switches
magnetic moments
Switches
density functional theory
magnetic properties
iron

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

In-plane uniaxial stress effects on the structural and electronic properties of BaFe2As2 and CaFe2As2. / Tomić, Milan; Jeschke, Harald Olaf; Fernandes, Rafael M.; Valentí, Roser.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 17, 174503, 09.05.2013.

Research output: Contribution to journalArticle

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