Electronic structure and magnetic tendencies of trilayer La$_4$Ni$_3$O$_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909261136658432 |
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| author | LaBollita, Harrison Kapeghian, Jesse Norman, Michael R. Botana, Antia S. |
| author_facet | LaBollita, Harrison Kapeghian, Jesse Norman, Michael R. Botana, Antia S. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_05085 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic structure and magnetic tendencies of trilayer La$_4$Ni$_3$O$_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation LaBollita, Harrison Kapeghian, Jesse Norman, Michael R. Botana, Antia S. Superconductivity Strongly Correlated Electrons 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. |
| title | Electronic structure and magnetic tendencies of trilayer La$_4$Ni$_3$O$_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation |
| topic | Superconductivity Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2402.05085 |