Current browse context:
cond-mat.supr-con
Change to browse by:
References & Citations
Condensed Matter > Superconductivity
Title: Electronic structure and magnetic tendencies of trilayer La$_4$Ni$_3$O$_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
(Submitted on 7 Feb 2024 (v1), last revised 21 Mar 2024 (this version, v2))
Abstract: Motivated by the recent observation of superconductivity in the pressurized trilayer La$_4$Ni$_3$O$_{10}$ Ruddlesden-Popper (RP) nickelate, we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure from first-principles calculations. We find that in both the bilayer and trilayer nickelates, an orthorhombic(monoclinic)-to-tetragonal transition under pressure takes place concomitantly with the onset of superconductivity. The electronic structure of La$_4$Ni$_3$O$_{10}$ can be understood using a molecular trimer basis wherein $n$ molecular subbands arise as the $d_{z^2}$ 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 $\uparrow$, 0, $\downarrow$ stacking that is consistent with the spin density wave model suggested by neutron diffraction. Such a state is destabilized by the pressures wherein superconductivity arises. Despite the presence of $d_{z^2}$ states at the Fermi level, the $d_{x^2-y^2}$ orbitals also play a key role in the electronic structure of La$_4$Ni$_3$O$_{10}$. This active role of the $d_{x^2-y^2}$ states in the low-energy physics of the trilayer RP nickelate, together with the distinct electronic behavior of inner and outer planes, resembles the physics of multilayer cuprates.
Submission history
From: Harrison LaBollita [view email][v1] Wed, 7 Feb 2024 18:40:02 GMT (3800kb,D)
[v2] Thu, 21 Mar 2024 22:14:07 GMT (3815kb,D)
Link back to: arXiv, form interface, contact.