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Register a new userElectron correlations in cubic paramagnetic perovskite Sr(V,Mn)O$_{3}$ -- Results from fully self-consistent self-energy embedding calculations
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In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO$_3$ and SrMnO$_3$. In the strongly correlated metallic SrVO$_3$ we find that the usual attribution of the satellite peaks at -1.8eV to Hund or Hubbard physics in the $t_{2g}$ orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO$_3$ we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculation shows a systematic convergence of spectral features as the space of strongly correlated orbitals is enlarged, paving the way to a systematic parameter free study of correlated perovskites.
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Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted density matrix embedding theory (EwDMET) was established recently as a way to systematically control the resolution of the fragment-environment coupling, and allow for true quantum fluctuations over this boundary to be self-consistently optimized within a fully static framework. In this work, we reformulate the algorithm to ensure that EwDMET can be considered equivalent to an optimal and rigorous truncation of the self-consistent dynamics of dynamical mean-field theory (DMFT). A practical limitation of these quantum embedding approaches is often a numerical fitting of a self-consistent object defining the quantum effects. However, we show here that in this formulation, all numerical fitting steps can be entirely circumvented, via an effective Dyson equation in the space of truncated dynamics. This provides a robust and analytic self-consistency for the method, and an ability to systematically and rigorously converge to DMFT from a static, wave function perspective. We demonstrate that this improved approach can solve the correlated dynamics and phase transitions of the Bethe lattice Hubbard model in infinite dimensions, as well as one- and two-dimensional Hubbard models where we clearly show the benefits of this rapidly convergent basis for correlation-driven fluctuations. This systematically truncated description of the effective dynamics of the problem also allows access to quantities such as Fermi liquid parameters and renormalized dynamics, and demonstrates a numerically efficient, systematic convergence to the zero-temperature dynamical mean-field theory limit.
We present a self-consistent analysis of the photoemission spectral function A(k, w) of graphene monolayers grown epitaxially on SiC(0001). New information derived from spectral intensity anomalies (in addition to linewidths and peak positions) confirms that sizeable kinks in the electronic dispersion at the Dirac energy ED and near the Fermi level EF arise from many-body interactions, not single-particle effects such as substrate bonding or extra bands. The relative electron-phonon scattering rate from phonons at different energy scales evolves with doping. The electron-phonon coupling strength is extracted and found to be much larger (~3.5-5 times) than predicted.
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both finite basis-set corrections and $k$-point corrections are included, and a simple procedure is suggested to deal with the singularity of the Coulomb kernel in the long-wavelength limit, the so called head correction. It is shown that the inclusion of the head corrections in the sc$GW$ calculations is critical to obtain accurate QP energies with a reasonable $k$-point set. We first validate our implementation by presenting detailed results for the selected case of diamond, and then we discuss the converged QP energies, in particular the band gaps, for a set of gapped compounds and compare them to single-shot $G_0W_0$, QP self-consistent $GW$, and previously available sc$GW$ results as well as experimental results.
Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe$^+$ ion with linear coordination, actively investigated in the research area of single-molecule magnetism. Here we address the nature of 3$d^9$ states for Cu$^{2+}$ ions sitting in the center of trigonal bipyramidal ligand cages in the quasi-two-dimensional honeycomb compound InCu$_{2/3}$V$_{1/3}$O$_3$, whose unusual magnetic properties were intensively studied in the recent past. In particular, we discuss the interplay of structural effects, electron correlations, and spin-orbit couplings in this material. A relevant computational finding is a different sequence of the Cu ($xz$, $yz$) and ($xy$, $x^2!-!y^2$) levels as compared to existing electronic-structure models, which has implications for the interpretation of various excitation spectra. Spin-orbit interactions, both first- and second-order, turn out to be stronger than previously assumed, suggesting that rather rich single-ion magnetic properties can be in principle achieved also for the 3$d^9$ configuration by properly adjusting the sequence of crystal-field states for such less usual ligand coordination.
A phenomenological description for the dynamical spin susceptibility $chi({bf q},omega;T)$ observed in inelastic neutron scattering measurements on powder samples of LiV$_2$O$_4$ is developed in terms of the parametrized self-consistent renormalization (SCR) theory of spin fluctuations. Compatible with previous studies at $Tto 0$, a peculiar distribution in ${bf q}$-space of strongly enhanced and slow spin fluctuations at $q sim Q_c simeq$ 0.6 $AA^{-1}$ in LiV$_2$O$_4$ is involved to derive the mode-mode coupling term entering the basic equation of the SCR theory. The equation is solved self-consistently with the parameter values found from a fit of theoretical results to experimental data. For low temperatures, $T lesssim 30$K, where the SCR theory is more reliable, the observed temperature variations of the static spin susceptibility $chi(Q_c;T)$ and the relaxation rate $Gamma_Q(T)$ at $qsim Q_c$ are well reproduced by those suggested by the theory. For $Tgtrsim 30$K, the present SCR is capable in predicting only main trends in $T$-dependences of $chi(Q_c;T)$ and $Gamma_Q(T)$. The discussion is focused on a marked evolution (from $q sim Q_c$ at $Tto 0$ towards low $q$ values at higher temperatures) of the dominant low-$omega$ integrated neutron scattering intensity $I(q; T)$.
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