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Starting from the orthorhombic magnetically ordered phase, we investigate theeffects of uniaxial tensile and compressive stresses along a, b, and thediagonal a+b directions in BaFe2As2 and CaFe2As2 in the framework of ab initiodensity 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 nonzeromagnetic moment, we observe a sign-changing jump in the orthorhombicity at acritical uniaxial pressure, accompanied by a reversal of the orbital occupancyand a switch between the ferromagnetic and antiferromagnetic directions. OurGinzburg-Landau analysis reveals that this behavior is a direct consequence ofthe competition between the intrinsic magneto-elastic coupling of the systemand the applied compressive stress, which helps the system to overcome theenergy barrier between the two possible magneto-elastic ground states. Ourresults shed light on the mechanisms involved in the detwinning process of anorthorhombic iron-pnictide crystal and on the changes in the magneticproperties of a system under uniaxial stress.

Uniaxial stress effects on the structural and electronic properties of BaFe2As2 and CaFe2As2