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First-principles study of 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>under pressure
We perform first-principles calculations on CaFe${}_{2}$As${}_{2}$ under hydrostatic pressure. Our total-energy calculations show that though the striped antiferromagnetic (AFM) orthorhombic (OR) phase is favored at $P=0$, a nonmagnetic collapsed tetragonal (cT) phase with diminished $c$ parameter is favored for $P>0.36$ GPa, in agreement with experiments. Rather than a mechanical instability, …