Multi-band D-TRILEX approach to materials with strong electronic  correlations

Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. In this work, we systematically describe collective electronic effects in hole-doped InSe monolayers using advanced many-body techniques. To this end, we derive a realistic electronic-structure model from first principles that takes into account the most important characteristics of this material, including a flat band with prominent van Hove singularities in the electronic spectrum, strong electron–phonon coupling, and weakly screened long-ranged Coulomb interactions. We calculate the temperature-dependent phase diagram as a function of band filling and observe that this system is in a regime with coexisting charge density wave and ferromagnetic instabilities that are driven by strong electronic Coulomb correlations. This regime can be achieved at realistic doping levels and high enough temperatures, and can be verified experimentally. We find that the electron–phonon interaction does not play a crucial role in these effects, effectively suppressing the local Coulomb interaction without changing the qualitative physical picture.

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Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe

Stepanov

Harkov

Rösner

et al. 2022

npj Comput Mater

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Charge density wave ordering in NdNiO2: effects of multiorbital nonlocal correlations

Stepanov,

Vandelli,

Lichtenstein

et al. 2024

npj Comput Mater

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In this work, we investigate collective electronic fluctuations and, in particular, the possibility of the charge density wave ordering in an infinite-layer NdNiO2. We perform advanced many-body calculations for the ab-initio three-orbital model by taking into account local correlation effects, nonlocal charge and magnetic fluctuations, and the electron-phonon coupling. We find that in the considered material, electronic correlations are strongly orbital- and momentum-dependent. Notably, the charge density wave and magnetic instabilities originate from distinct orbitals. In particular, we show that the correlation effects lead to the momentum-dependent hybridization between different orbitals, resulting in the splitting and shifting of the flat part of the Ni-$${d}_{{z}^{2}}$$ d z 2 band. This strong renormalization of the electronic spectral function drives the charge density wave instability that is related to the intraband Ni-$${d}_{{z}^{2}}$$ d z 2 correlations. Instead, the magnetic instability stems from the Ni-$${d}_{{x}^{2}-{y}^{2}}$$ d x 2 − y 2 orbital, which remains half-filled through the redistribution of the electronic density between different bands even upon hole doping. Consequently, the strength of the magnetic fluctuations remains nearly unchanged for the considered doping levels. We argue that this renormalization is not inherent to the stoichiometric case but can be induced by hole doping.

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Doping-dependent charge- and spin-density wave orderings in a monolayer of Pb adatoms on Si(111)

Vandelli,

Galler,

Rubio

et al. 2024

npj Quantum Mater.

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In this work we computed the phase diagram as a function of temperature and doping for a system of lead adatoms allocated periodically on a silicon (111) surface. This Si(111):Pb material is characterized by a strong and long-ranged Coulomb interaction, a relatively large value of the spin-orbit coupling, and a structural phase transition that occurs at low temperature. In order to describe the collective electronic behavior in the system, we perform many-body calculations consistently taking all these important features into account. We find that charge- and spin-density wave orderings coexist with each other in several regions of the phase diagram. This result is in agreement with the recent experimental observation of a chiral spin texture in the charge density wave phase in this material. We also find that the geometries of the charge and spin textures strongly depend on the doping level. The formation of such a rich phase diagram in the Si(111):Pb material can be explained by a combined effect of the lattice distortion and electronic correlations.

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Multi-band D-TRILEX approach to materials with strong electronic correlations

Cited by 11 publications

References 160 publications

Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe

Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe

Charge density wave ordering in NdNiO2: effects of multiorbital nonlocal correlations

Doping-dependent charge- and spin-density wave orderings in a monolayer of Pb adatoms on Si(111)

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