First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr2IrO4
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DOI: 10.1103/physrevb.101.155110
Abstract: We show how an accurate first-principles treatment of the canted-anti-ferromagnetic ground state of ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$, a prototypical $5d$ correlated spin-orbit coupled material, can be obtained without invoking any free parameters, such as the Hubbard $U$ or… read more here.
Keywords: calculation spin; principles calculation; spin orbital; first principles ... See more keywords