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We have carried out a detailed first-principles study of a d(4.5) quaternary iridate Ba3YIr2O9 both in its 6H-perovskite- type ambient pressure (AP) phase and also for the high pressure (HP) cubic phase. Our analysis reveals that the AP phase belongs to the intermediate spin-orbit coupling (SOC) regime. This is further supported by the identification of the spin moment as the primary order parameter (POP) obtained from a magnetic multipolar analysis. The large t(2g) bandwidth renormalizes the strength of SOC and the Ir intersite exchange interaction dominates resulting in long-range magnetic order in the AP phase. In addition to SOC and Hubbard U, strong intradimer coupling is found to be crucial for the realization of the insulating state. At high pressure (HP) the system undergoes a structural transformation to the disordered cubic phase. In sharp contrast to the AP phase, the calculated exchange interactions in the HP phase are found to be much weaker and SOC dominates leading to a quantum spin-orbital liquid (SOL) state

physical review. b, condensed matter and materials physics

Electronic structure and spin-orbit driven magnetism in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msup><mml:mi>d</mml:mi><mml:mrow><mml:mn>4.5</mml:mn></mml:mrow></mml:msup></mml:math>insulator<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mtext>Ba</mml:mtext><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mtext>YIr</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>9</mml:mn></mml:msub></mml:mrow></mml:math>

Electronic structure and spin-orbit driven magnetism ind4.5insulatorBa3YIr2O9