Electronic structure and magnetic tendencies of trilayer La4 Ni3 O10 under pressure: Structural transition, molecular orbitals, and layer differentiation

LaBollita, Harrison; Kapeghian, Jesse; Norman, Michael R.; Botana, Antia S.

doi:10.1103/physrevb.109.195151

Electronic structure and magnetic tendencies of trilayer La4 Ni3 O10 under pressure: Structural transition, molecular orbitals, and layer differentiation

Journal Article · Wed May 15 00:00:00 EDT 2024 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.109.195151· OSTI ID:2482529

^[1]; ^[1]; ^[2]; Botana, Antia S. ^[1]

Arizona State Univ., Tempe, AZ (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)

Motivated by the recent observation of superconductivity in the pressurized trilayer Ruddlesden-Popper (RP) nickelate La₄Ni₃O₁₀, we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure from first-principles calculations. We find that an orthorhombic (monoclinic)-to-tetragonal transition under pressure takes place concomitantly with the onset of superconductivity. The electronic structure of La₄Ni₃O₁₀ can be understood using a molecular trimer basis wherein n molecular subbands arise as the d_z² orbitals hybridize strongly along the c axis within the trilayer. The magnetic tendencies indicate that the ground state at ambient pressure is formed by nonmagnetic inner planes and stripe-ordered outer planes that are antiferromagnetically coupled along the c axis, resulting in an unusual ↑, 0, ↓ stacking that is consistent with the spin density wave model previously suggested by neutron diffraction. Such a state is destabilized at the pressure where superconductivity arises. Despite the presence of d_z² states at the Fermi level, the d_x²–y² orbitals also play a key role in the electronic structure of La4Ni3O10. Finally, this active role of the d_x²–y² states in the low-energy physics of the trilayer RP nickelate, together with the distinct electronic behavior of the inner and outer planes, resembles the physics of multilayer cuprates.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2482529

Alternate ID(s):: OSTI ID: 2356885

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 19 Vol. 109; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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