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Anisotropic magnetic couplings and structure-driven canted to collinear transitions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>by magnetically constrained noncollinear DFT
We study the canted magnetic state in ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$ using fully relativistic density functional theory (DFT) including an on-site Hubbard $U$ correction. A complete magnetic phase diagram with respect to the tetragonal distortion and the rotation of ${\mathrm{IrO}}_{6}$ octahedra is constructed, revealing the presence of two types of canted to collinear …