Assessing spin-density wave formation in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>La</mml:mi> <mml:mn>3</mml:mn> </mml:msub> <mml:msub> <mml:mi>Ni</mml:mi> <mml:mn>2</mml:mn> </mml:msub> <mml:msub> <mml:mi mathvariant="normal">O</mml:mi> <mml:mn>7</mml:mn> </mml:msub> </mml:mrow> </mml:math> from electronic structure calculations
Harrison LaBollita, Víctor Pardo, M. R. Norman, Antía S. Botana
Abstract
Materials with strongly interacting electrons can exhibit remarkable behaviors, such as stripe ordering, where charge and spin form periodic patterns. These states often precede unconventional superconductivity, as in the bilayer nickelate La${}_{3}$Ni${}_{2}$O${}_{7}$ under pressure. Using correlated density-functional methods, the authors interrogate possible magnetic ground states of La${}_{3}$Ni${}_{2}$O${}_{7}$. The stripe-ordered ground state reproduces several experimental features, including insulating behavior at ambient pressure and strong antiferromagnetic coupling within the Ni-${d}_{{z}^{2}}$ orbitals. Moreover, they find that the Ni-${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ orbitals play a dominant role at low-energy. Overall, their findings provide fresh insights into the stripe ordering and its potential link to superconductivity in this fascinating material.