Pressure-induced metal-insulator and spin-state transition in low-valence layered nickelates

Abstract

Ab initio calculations predict a metal-insulator transition at zero temperature to occur in La${}_4$Ni${}_3$O${}_8$ at moderate pressures as a result of a pressure-induced spin-state transition. The spin-state transition that is seen at 105 K at ambient pressure from a low-temperature high-spin state to a high-temperature low-spin state has been observed to be shifted to lower temperatures as pressure is applied. From our calculations we find that a smaller unit cell volume favors the metallic low-spin state, which becomes more stable at 5 GPa. Similar physics should take place in the related compound La${}_3$Ni${}_2$O${}_6$, but on a different energy scale, which may account for why the transition has not been observed in this material.

6 pages, 6 figures

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• Bulk magnetic order in a two dimensional Ni1+/Ni2+ (d9/d8) nickelate, isoelectronic with superconducting cuprates
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Cited by in corpus (16)

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• Electronic structure and magnetic tendencies of trilayer La${}_4$Ni${}_3$O${}_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
• Effects of Sr-doping on the electronic and spin-state properties of infinite-layer nickelates
• Review on quasi-2D square planar nickelates
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Charge-stripe order, antiferromagnetism, and spin dynamics in the cuprate-analog nickelate La${}_4$Ni${}_3$O${}_8$
• Charge-stripe Fluctuations in Nd${}_4$Ni${}_3$O${}_8$ as Evidenced by Optical Spectroscopy
• Enhanced thermoelectric response of hole-doped La${}_2$NiO${}_{4+\delta }$ by ab initio calculations
• NMR evidence for spin fluctuations in the bilayer nickelate La3Ni2O6
• Electronic and magnetic structures of hole doped trilayer La(4-x)Sr(x)Ni3O8 from first principles calculations
• Non-collinear vs collinear description of the Ir-based one-$t_{2g}$ -hole perovskite-related compounds: SrIrO${}_3$ and Sr${}_2$IrO${}_4$
• Superconductivity in the spin-state crossover materials: Nickelates with planar-coordinated low-spin Ni${}^{2+}$ ions