Electronic correlations and spin-charge-density stripes in double-layer La$_3$Ni$_2$O$_7$
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arXiv
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2024
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| _version_ | 1866917218314354688 |
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| author | Leonov, I. V. |
| author_facet | Leonov, I. V. |
| contents | Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently discovered double-layer perovskite superconductor La$_3$Ni$_2$O$_7$ (LNO) under pressure. Our results show the emergence of a double spin-charge-density stripe state characterized by a wave vector ${\bf q}=(\frac{1}{4},\frac{1}{4})$ arrangement of the nominally high-spin Ni$^{2+}_\mathrm{A}$ and low-spin Ni$^{3+}_\mathrm{B}$ ions (diagonal hole stripes oriented at $45^\circ$ to the Ni-O bond) which form zigzag ferromagnetic chains alternating in the $ab$ plane. The phase transition is accompanied by cooperative breathing-mode distortions of the lattice structure and leads to a reconstruction of the low-energy electronic structure and magnetic properties of LNO. We obtain a narrow-gap correlated insulator with a band gap value of $\sim$0.2 eV characterized by strong localization of the Ni $3d$ states and significant spin-orbital polarizations of the charge deficient Ni$^{3+}_\mathrm{B}$ ions. Our results suggest the importance of double exchange to determine the magnetic properties of LNO, similarly to that in charge-ordered manganites. We propose that spin and charge stripe fluctuations play an important role to tune superconductivity in LNO under pressure. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_15298 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic correlations and spin-charge-density stripes in double-layer La$_3$Ni$_2$O$_7$ Leonov, I. V. Strongly Correlated Electrons Materials Science Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently discovered double-layer perovskite superconductor La$_3$Ni$_2$O$_7$ (LNO) under pressure. Our results show the emergence of a double spin-charge-density stripe state characterized by a wave vector ${\bf q}=(\frac{1}{4},\frac{1}{4})$ arrangement of the nominally high-spin Ni$^{2+}_\mathrm{A}$ and low-spin Ni$^{3+}_\mathrm{B}$ ions (diagonal hole stripes oriented at $45^\circ$ to the Ni-O bond) which form zigzag ferromagnetic chains alternating in the $ab$ plane. The phase transition is accompanied by cooperative breathing-mode distortions of the lattice structure and leads to a reconstruction of the low-energy electronic structure and magnetic properties of LNO. We obtain a narrow-gap correlated insulator with a band gap value of $\sim$0.2 eV characterized by strong localization of the Ni $3d$ states and significant spin-orbital polarizations of the charge deficient Ni$^{3+}_\mathrm{B}$ ions. Our results suggest the importance of double exchange to determine the magnetic properties of LNO, similarly to that in charge-ordered manganites. We propose that spin and charge stripe fluctuations play an important role to tune superconductivity in LNO under pressure. |
| title | Electronic correlations and spin-charge-density stripes in double-layer La$_3$Ni$_2$O$_7$ |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2410.15298 |