DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La${}_3$Ni${}_2$O${}_7$

Abstract

By preforming DFT+DMFT calculations, we systematically investigate the correlated electronic structure in the newly discovered monolayer-trilayer (ML-TL) phase of La${}_3$Ni${}_2$O${}_7$ (1313-La327). Our calculated Fermi surfaces are in good agreement with the result of angle-resolved photoemission spectroscopy. We find that 1313-La327 is a multiorbital correlated metal. An orbital-selective Mott behavior is found in ML in our zero- and finite-temperature calculations. The ML Ni-3$d_{z^2}$ orbital exhibits a Mott behavior, while the ML Ni-3$d_{x^2-y^2}$ orbital is metallic due to self-doping. We also find a large static local spin susceptibility of ML Ni, suggesting that there is large spin fluctuation in 1313-La327. The TL Ni-$e_g$ orbitals possess similar electronic correlation to those in La${}_4$Ni${}_3$O${}_{10}$. The $e_g$ orbitals of the outer-layer Ni in TL show non-Fermi liquid behaviors. Besides, large weight of high-spin states are found in TL-outer Ni and ML Ni, implying Hundness. Under 16 GPa, a Lifshitz transition is revealed by our calculations and a La-related band crosses the Fermi level. Our work provides a theoretical reference for studying other potential mixed-stacked nickelate superconductors.

8 pages, 4 figures, 3 tables

References in corpus (23)

• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• A superconducting praseodymium nickelate with infinite layer structure
• Bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$ under pressure
• Superconductivity in pressurized trilayer La${}_4$Ni${}_3$O${}_{10-\delta }$ single crystals
• Visualization of Oxygen Vacancies and Self-doped Ligand Holes in La3Ni2O7-δ
• Possible $S_{\pm }$-wave superconductivity in La${}_3$Ni${}_2$O${}_7$
• Interlayer Coupling Driven High-Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• Signature of superconductivity in pressurized La${}_4$Ni${}_3$O${}_{10}$
• Structure responsible for the superconducting state in La3Ni2O7 at high pressure and low temperature conditions
• Polymorphism in Ruddlesden-Popper $L{a}_{3}N{i}_2{O}_7$: Discovery of a Hidden Phase with Distinctive Layer Stacking
• Correlation Effects and Concomitant Two-Orbital $s_{\pm }$-Wave Superconductivity in La${}_3$Ni${}_2$O${}_7$ under High Pressure
• Unconventional crystal structure of the high-pressure superconductor La${}_3$Ni${}_2$O${}_7$
• Long-Range Structural Order in a Hidden Phase of Ruddlesden-Popper Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• Structural transition, electric transport, and electronic structures in the compressed trilayer nickelate La4Ni3O10
• Hund electronic correlation in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Effective model and $s_{\pm }$-wave superconductivity in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Non-Fermi Liquid and Hund Correlation in La${}_4$Ni${}_3$O${}_{10}$ under High Pressure
• Electronic instability, layer selectivity and Fermi arcs in La${}_3$Ni${}_2$O${}_7$
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Self-doping and the Mott-Kondo scenario for infinite-layer nickelate superconductors
• Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La${}_3$Ni${}_2$O${}_7$

Cited by in corpus (4)

• Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• Low-energy interband Kondo bound states in orbital-selective Mott phases
• Pairing mechanism and superconductivity in 1313 phase La${}_3$Ni${}_2$O${}_7$