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Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>As<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>and BaFe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>As<mml:math…
We present uniaxial pressure structural relaxations for CaFe${}_{2}$As${}_{2}$ and BaFe${}_{2}$As${}_{2}$ within density functional theory and compare them with calculations under hydrostatic pressure as well as available experimental results. We find that CaFe${}_{2}$As${}_{2}$ shows a unique phase transition from a magnetic orthorhombic phase to a nonmagnetic collapsed tetragonal phase for both …