Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties, orbital-dependent band renormalizations, and Fermi surface of the tetragonal phase of bulk FeS. We perform a direct structural optimization of the $P_4/nmm$ crystal structure of paramagnetic FeS, with respect to the lattice constant $a$ and the internal coordinate $z_\mathrm{S}$ of atom S. Our results show an anomalous sensitivity of the electronic structure and magnetic properties of FeS to fine details of its crystals structure. Upon expansion of the lattice volume, we observe a remarkable change of the electronic structure of FeS which is associated with a complete reconstruction of the Fermi surface topology (Lifshitz transition). This behavior is ascribed to a correlation-induced shift of the Van Hove singularity associated with the Fe $t_2$ orbitals at the $M$ point across the Fermi level. The Lifshitz phase transition is accompanied by a significant growth of local magnetic moments and emergence of strong orbital-selective correlations. It is seen as a pronounced anomaly (`kink') in the total energies upon expansion of the lattice, associated with a remarkable enhancement of compressibility. This behavior is accompanied by an orbital-dependent formation of local moments, a crossover from itinerant to localized orbital-selective moment behavior of the Fe $3d$ electrons. While exhibiting weak effective mass enhancement of the Fe $3d$ states $m^*/m \sim 1.3-1.4$, correlation effects reveal a strong impact on a position of the Van Hove singularity at the $M$ point, implying a complex interplay between electronic correlations and band structure effects in FeS

Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method (DFT+DMFT). In particular, we perform a structural optimization and compute the evolution of the lattice parameters (volume, $c/a$ ratio, and the internal $z$ position of Se) and the electronic structure of the tetragonal (space group $P4/nmm$) paramagnetic FeSe. Our results for the lattice parameters are in good quantitative agreement with experiment. The $c/a$ ratio is slightly overestimated by about $3$~\%, presumably due to the absence of the van der Waals interactions between the FeSe layers in our calculations. The lattice parameters determined within DFT are off the experimental values by a remarkable $\sim$$6$-$15$~\%, implying a crucial importance of electron correlations. Upon compression to $10$~GPa, the $c/a$ ratio and the lattice volume show a decrease by $2$ and $10$~\%, respectively, while the Se $z$ coordinate weakly increases by $\sim$$2$~\%. Most importantly, our results reveal a topological change of the Fermi surface (Lifshitz transition) which is accompanied by a two- to three-dimensional crossover. Our results indicate a small reduction of the quasiparticle mass renormalization $m^*/m$ by about $5$~\% for the $e$ and less than $1$~\% for the $t_2$ states, as compared to ambient pressure. The behavior of the momentum-resolved magnetic susceptibility $\chi({\bf q})$ shows no topological changes of magnetic correlations under pressure, but demonstrates a reduction of the degree of the in-plane $(\pi,\pi)$ stripe-type nesting. Our results for the electronic structure and lattice parameters of FeSe are in good qualitative agreement with recent experiments on its isoelectronic counterpart FeSe$_{1-x}$S$_x$.Comment: 10 pages, 6 figure

NiO: Correlated Bandstructure of a Charge-Transfer Insulator

The bandstructure of the prototypical charge-transfer insulator NiO is computed by using a combination of an {\it ab initio} bandstructure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni-d and O-p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This solves a long-standing problem in solid state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.Comment: 4 pages, 3 figur

Differential Form of the Skornyakov--Ter-Martirosyan Equations

The Skornyakov--Ter-Martirosyan three-boson integral equations in momentum space are transformed into differential equations. This allows us to take into account quite directly the Danilov condition providing self-adjointness of the underlying three-body Hamiltonian with zero-range pair interactions. For the helium trimer the numerical solutions of the resulting differential equations are compared with those of the Faddeev-type AGS equations.Comment: 4 pages, 2 figure

Orbital Selective Pressure-Driven Metal-Insulator Transition in FeO from Dynamical Mean-Field Theory

In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures (HP). At ambient pressure (AP) calculation gave FeO as a Mott insulator with Fe 3$d$-shell in high-spin state. Calculated spectral functions are in a good agreement with experimental PES and IPES data. Experimentally observed metal-insulator transition at high pressure is successfully reproduced in calculations. In contrast to MnO and Fe$_2$O$_3$ ($d^5$ configuration) where metal-insulator transition is accompanied by high-spin to low-spin transition, in FeO ($d^6$ configuration) average value of magnetic moment $\sqrt{}$ is nearly the same in the insulating phase at AP and metallic phase at HP in agreement with X-Ray spectroscopy data (Phys. Rev. Lett. {\bf83}, 4101 (1999)). The metal-insulator transition is orbital selective with only $t_{2g}$ orbitals demonstrating spectral function typical for strongly correlated metal (well pronounced Hubbard bands and narrow quasiparticle peak) while $e_g$ states remain insulating.Comment: 4 pages, 4 figure

Benchmark calculations for elastic fermion-dimer scattering

We present continuum and lattice calculations for elastic scattering between a fermion and a bound dimer in the shallow binding limit. For the continuum calculation we use the Skorniakov-Ter-Martirosian (STM) integral equation to determine the scattering length and effective range parameter to high precision. For the lattice calculation we use the finite-volume method of L\"uscher. We take into account topological finite-volume corrections to the dimer binding energy which depend on the momentum of the dimer. After subtracting these effects, we find from the lattice calculation kappa a_fd = 1.174(9) and kappa r_fd = -0.029(13). These results agree well with the continuum values kappa a_fd = 1.17907(1) and kappa r_fd = -0.0383(3) obtained from the STM equation. We discuss applications to cold atomic Fermi gases, deuteron-neutron scattering in the spin-quartet channel, and lattice calculations of scattering for nuclei and hadronic molecules at finite volume.Comment: 16 pages, 5 figure