arXiv subjects

Mona Berciu

Publications and source records attributed to Mona Berciu.

At least 55 records · Page 3Linked to original sources

arXiv2019

Effect of the electron-lattice coupling on the charge and magnetic order in rare-earth nickelates

We investigate the impact of electron-lattice coupling on the stability of various magnetic orders in rare-earth nickelates. We use the Hartree-Fock approximation, at zero temperature, to study an effective, two-band model with correlations characterized by a Hubbard $U$ and a Hund's $J$. This is coupled to breathing-mode distortions of the octahedral oxygen cages, described semi-classically, with a Holstein term. We analyze the effect of the various parameters on the resulting phase diagram, in particular on the charge disproportionation and on the magnetic order. We confirm that the coupling to the lattice cooperates with Hund's coupling and thus encourages charge disproportionation. We also find that it favors the fully disproportionated, 4-site periodic magnetic order of type $\Uparrow 0 \Downarrow 0$. Other convergent magnetic phases, such as the collinear $\uparrow\uparrow\downarrow\downarrow$ and non-collinear $\uparrow\rightarrow\downarrow\leftarrow$ states, do not couple to the lattice because of their lack of charge disproportionation. Novel phases, e.g. with charge disproportionation but no magnetic order, are also found to be stabilized in specific conditions.

cond-mat.str-el↗

arXiv2019

Spectral properties of spin-orbital polarons as a fingerprint of orbital order

Transition metal oxides are a rich group of materials with very interesting physical properties that arise from the interplay of the charge, spin, orbital, and lattice degrees of freedom. One interesting consequence of this, encountered in systems with orbital degeneracy, is the coexistence of long range magnetic and orbital order, and the coupling between them. In this paper we develop and study an effective spin-orbital superexchange model for $e_g^3$ systems and use it to investigate the spectral properties of a charge (hole) injected into the system, which is relevant for photoemission spectroscopy. Using an accurate, semi-analytical, magnon expansion method, we gain insight into various physical aspects of these systems and demonstrate a number of subtle effects, such as orbital to magnetic polaron crossover, the coupling between orbital and magnetic order, as well as the orbital order driving the system towards one-dimensional quantum spin liquid behavior. Our calculations also suggest a potentially simple experimental verification of the character of the orbital order in the system, something that is not easily accessible through most experimental techniques.

cond-mat.str-el↗

arXiv2019

Relevance of Cu-3d multiplet structure in models of high Tc cuprates

We revisit the problem of the spectra of two holes in a CuO$_{2}$ layer, modeled as a Cu-d$^{8}$ impurity with full multiplet structure coupled to a full O-2p band as an approximation to the local electronic structure of a hole doped cuprate. Unlike previous studies that treated the O band as a featureless bath, we describe it with a realistic tight binding model. While our results are in qualitative agreement with previous work, we find considerable quantitative changes when using the proper O-2p band structure. We also find (i) that only the ligand O-2p orbitals play an essential role, within this impurity model; (ii) that the three-orbital Emery model provides an accurate description for the subspace with $^{1}\!A_1$ symmetry, which includes the ground-state in the relevant region of the phase diagram; (iii) that this ground-state has only $\sim 50\%$ overlap with a Zhang-Rice singlet; (iv) that there are other low-energy states, in subspaces with different symmetries, that are absent from the three-orbital Emery model and its one-band descendants. These states play an important role in describing the elementary excitations of doped cuprates.

cond-mat.str-el↗

arXiv2019

Light Bipolarons Stabilized by Peierls Electron-Phonon Coupling

It is widely accepted that phonon-mediated high-temperature superconductivity is impossible at ambient pressure, because of the very large effective masses of polarons/bipolarons at strong electron-phonon coupling. Here we challenge this belief by showing that strongly bound yet very light bipolarons appear for strong Peierls/Su-Schrieffer-Heeger interaction. These bipolarons also exhibit many other unconventional properties, e.g. at strong coupling there are two low-energy bipolaron bands that are stable against strong on-site Hubbard repulsion. Using numerical simulations and analytical arguments, we show that these properties result from the specific form of the phonon-mediated interaction, which is of "pair-hopping" instead of regular density-density type. This unusual effective interaction is bound to have non-trivial consequences for the superconducting state expected to arise at finite carrier concentrations, and should favor a large critical temperature.

cond-mat.supr-con↗

arXiv2019

Extrapolating quantum observables with machine learning: Inferring multiple phase transitions from properties of a single phase

We present a machine-learning method for predicting sharp transitions in a Hamiltonian phase diagram by extrapolating the properties of quantum systems. The method is based on Gaussian Process regression with a combination of kernels chosen through an iterative procedure maximizing the predicting power of the kernels. The method is capable of extrapolating across the transition lines. The calculations within a given phase can be used to predict not only the closest sharp transition, but also a transition removed from the available data by a separate phase. This makes the present method particularly valuable for searching phase transitions in the parts of the parameter space that cannot be probed experimentally or theoretically.

cond-mat.other↗

arXiv2017

Dynamics of correlation-frozen antinodal quasiparticles in superconducting cuprates

Many puzzling properties of high-$T_c$ superconducting (HTSC) copper oxides have deep roots in the nature of the antinodal quasiparticles, the elementary excitations with wavevector parallel to the Cu-O bonds. These electronic states are most affected by the onset of antiferromagnetic correlations and charge instabilities and they host the maximum of the anisotropic superconducting gap and pseudogap. In this work, we use time-resolved extreme-ultra-violet (EUV) photoemission with proper photon energy (18 eV) and time-resolution (50 fs) to disclose the ultrafast dynamics of the antinodal states in a prototypical HTSC cuprate. After photoinducing a non-thermal charge redistribution within the Cu and O orbitals, we reveal a dramatic momentum-space differentiation of the transient electron dynamics. While the nodal quasi-particle distribution is heated up as in a conventional metal, new quasiparticle states transiently emerge at the antinodes, similarly to what is expected for a photoexcited Mott insulator, where the frozen charges can be released by an impulsive excitation. This transient antinodal metallicity is mapped into the dynamics of the O-2$p$ bands thus directly demonstrating the intertwining between the low- and high-energy scales that is typical of correlated materials. Our results suggest that the correlation-driven freezing of the electrons moving along the Cu-O bonds, analogous to the Mott localization mechanism, constitutes the starting point for any model of high-$T_c$ superconductivity and other exotic phases of HTSC cuprates.

cond-mat.str-el↗

arXiv2017

Bipolarons bound by repulsive phonon-mediated interactions

When dressed particles (polarons) exchange quantum phonons, the resulting interactions are generally attractive. If the particles have hard-core statistics and the coupling to phonons is through the kinetic energy terms, phonon-mediated interactions are repulsive. Here, we show that such repulsive phonon-mediated interactions bind dressed particles into bipolarons with unique properties. These bipolaron states appear in the gap between phonon excitations, above the two-polaron continuum. While thermodynamically unstable, the bipolaron is protected by energy and momentum conservation and represents a novel quasiparticle with a large dispersion and a negative effective mass near zero momentum. We discuss possible experimental implementation of the conditions for the formation of such repulsively bound bipolarons.

cond-mat.quant-gas↗

arXiv2017

Holstein polarons and triplet bipolarons with NNN hopping

We study the ground state of 1D Holstein single polaron with next nearest neighbour electron hopping (NNN), employing a variational approximation based on exact diagonalization. Our investigation reveals that, depending upon the sign and magnitude of the NNN hopping integral with respect to nearest neighbour hopping, the polaron band minima may occur at non-zero kGS. We compare the present scenario with the SSH polarons, where a similar feature is also observed, albeit, due to very different mechanism. Our initial investigation of triplet bipolarons, in presence of an attractive extended Hubbard interactions, further substantiates the differences between the present model and the SSH model.

cond-mat.str-el↗

arXiv2017

Orbiton-magnon interplay in the spin-orbital polarons of KCuF3 and LaMnO3

We present a quasi-analytical solution of a spin-orbital model of KCuF$_{3}$, using the variational method for Green's functions. By analyzing the spectra for different partial bosonic compositions as well as the full solution, we show that hole propagation needs both orbiton and magnon excitations to develop, but the orbitons dominate the picture. We further elucidate the role of the different bosons by analyzing the self-energies for simplified models, establishing that because of the nature of the spin-orbital ground state, magnons alone do not produce a full quasiparticle band, in contrast to orbitons. Finally, using the electron-hole transformation between the $e_g$ states of KCuF$_3$ and LaMnO$_3$ we suggest the qualitative scenario for photoemission experiments in LaMnO$_3$.

cond-mat.str-el↗

arXiv2016

Green's function variational approach to orbital polarons in KCuF3

We develop an $e_g$ orbital, $t$-$J$-like model of a single charge doped into a two-dimensional plane with ferromagnetic spin order and alternating orbital order, and present its solution by Green's functions in the variational approximation framework. The model is designed to represent the orbital physics within ferromagnetic $(a,b)$ planes of KCuF$_3$ and K$_2$CuF$_4$. The variational approximation (VA) relies on the systematic generation of equations of motion for the Green's function, taking into account the real-space constraints coming from the exclusion of doubly occupied sites. This method is compared to the firmly established self-consistent Born approximation, and to the variational cluster approximation (VCA) which relies on the itinerant regime of the model. We find that the present variational approximation captures the essential aspects of the spectral weight distribution of the coherent quasiparticle state and gives a result similar to the VCA, while also reproducing well the momentum dependence of the spectral moments. In contrast, the spectral function obtained within the self-consistent Born approximation is more incoherent and its quasiparticle is heavier, at strong effective couplings, than observed with VCA and VA.

cond-mat.str-el↗

arXiv2016

The Green function variational approximation: Significance of physical constraints

We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent Dyson expansions and solving the resulting set of equations. This method, dubbed the variational approximation, is both very dependable and flexible, since it is a systematic expansion with precise control over elementary physical processes. It allows for deep insight into the underlying physics of polaron formation as well as for inclusion of many physical constraints, such as excluding crossing diagrams and double occupation constraint, which are not included in the Self-Consistent Born Approximation. Here we examine the role and importance of such constraints by analyzing various spectral functions obtained in second order VA.

cond-mat.str-el↗

arXiv2016

Low-temperature evolution of the spectral weight of a spin-up carrier moving in a ferromagnetic background

We derive the lowest-temperature correction to the self-energy of a spin-up particle injected in a ferromagnetic background. The background is modeled with both Heisenberg and Ising Hamiltonians so that differences due to gapless vs. gapped magnons can be understood. Beside the expected thermal broadening of the quasiparticle peak as it becomes a resonance inside a continuum, we also find that spectral weight is transferred to regions lying outside this continuum. We explain the origin of this spectral weight transfer and its low-temperature evolution.

cond-mat.str-el↗

arXiv2016

Local environment effects on a charge carrier injected into an Ising chain

We present numerically exact results for the spectral function of a single charge carrier that is injected into an Ising chain at finite temperature $T$. Both ferromagnetic and antiferromagnetic coupling between the Ising spins are considered. The interaction between the carrier and the Ising spins is assumed to be on-site and of Ising type, as well. We find that the carrier's spectral function exhibits a distinctive fine structure of resonances that are due to the temporary entrapping of the carrier inside small magnetic domains. The connection to models of disordered binary alloys where similar effects can occur is explained. We use these results to construct an accurate (quasi)analytic approximation for low and medium-$T$ spectral functions.

cond-mat.str-el↗

arXiv2016

On the equivalence of models with similar low-energy quasiparticles

We use a Metropolis algorithm to calculate the finite temperature spectral weight of three related models that have identical quasiparticles at $T=0$, if the exchange favors the appearance of a ferromagnetic background. The low-energy behavior of two of the models remains equivalent at finite temperature, however that of the third does not because its low-energy behavior is controlled by rare events due to thermal fluctuations, which transfer spectral weight well below the $T=0$ quasiparticle peaks and generate a pseudogap-like phenomenology. Our results demonstrate that having $T=0$ spectra with similar quasiparticles is not a sufficient condition to ensure that two models are equivalent, {\em i.e.} that their low-energy properties are similar. We also argue that the pseudogap-like phenomenology is quite generic for models of $t$-$J$ type, appearing in any dimension and for carriers injected into both ferromagnetic and antiferromagnetic backgrounds.

cond-mat.str-el↗

arXiv2016

Discontinuous polaron transition in a two-band model

We present exact diagonalization and momentum average approximation (MA) results for the single polaron properties of a one-dimensional two-band model with phonon-modulated hopping. At strong electron-phonon coupling, we find a novel type of sharp transition, where the polaron ground state momentum jumps discontinuously from $k=π$ to $k=0$. The nature and origin of this transition is investigated and compared to that of the Su-Schrieffer-Heeger (SSH) model, where a sharp but smooth transition was previously reported. We argue that such discontinuous transitions are a consequence of the multi-band nature of the model, and are unlikely to be observed in one-band models. We also show that MA describes qualitatively and even quantitatively accurately this polaron and its transition. Given its computationally efficient generalization to higher dimensions, MA thus promises to allow for accurate studies of electron-phonon coupling in multi-band models in higher dimensions.

cond-mat.str-el↗

arXiv2016

The polaron paradigm: a dual coupling effective band model

Non-diagonal couplings to a bosonic bath completely change polaronic dynamics, from the usual diagonally-coupled paradigm of smoothly-varying properties. We study, using analytic and numerical methods, a model having both diagonal Holstein and non-diagonal Su-Schrieffer-Heeger (SSH) couplings. The critical coupling found previously in the pure SSH model, at which the $k=0$ effective mass diverges, now becomes a transition line in the coupling constant plane - the form of the line depends on the adiabaticity parameter. Detailed results are given for the quasiparticle and ground state properties, over a wide range of couplings and adiabaticity ratios. The new paradigm involves a destabilization, at the transition line, of the simple Holstein polaron to one with a finite ground-state momentum, but with everywhere a continuously evolving band shape. No 'self-trapping transition' exists in any of these models. The physics may be understood entirely in terms of competition between different hopping terms in a simple renormalized effective band theory. The possibility of further transitions is suggested by the results.

cond-mat.str-el↗

arXiv2016

Non-Zhang-Rice singlet character of the first ionization state of T-CuO

We argue that tetragonal CuO (T-CuO) has the potential to finally settle long-standing modelling issues for cuprate physics. We compare the one-hole quasiparticle (qp) dispersion of T-CuO to that of cuprates, in the framework of the strongly-correlated ($U_{dd}\rightarrow \infty$) limit of the three-band Emery model. Unlike in CuO$_2$, magnetic frustration in T-CuO breaks the $C_4$ rotational symmetry and leads to strong deviations from the Zhang-Rice singlet picture in parts of the reciprocal space. Our results are consistent with angle-resolved photoemission spectroscopy data but in sharp contradiction to those of a one-band model previously suggested for them. These differences identify T-CuO as an ideal material to test a variety of scenarios proposed for explaining cuprate phenomenology.

cond-mat.str-el↗

arXiv2015

Differences in the quasiparticle dynamics for one-band and three-band cuprate models

We study the quasiparticles of the one-band $t$-$J$ and $t$-$t'$-$t"$-$J$ models using a variational approximation that includes spin fluctuations in the vicinity of the hole. We explain why the spin fluctuations and the longer range hopping have complementary contributions to the quasiparticle dynamics, and thus why both are essential to obtain a dispersion in agreement with that measured experimentally. This is very different from the three-band Emery model in the strongly-correlated limit, where the same variational approximation shows that spin fluctuations have a minor effect on the quasiparticle dynamics. This difference proves that these one-band and three-band models describe qualitatively different quasiparticles, and therefore they they cannot both be suitable to describe the physics of underdoped cuprates.

cond-mat.supr-con↗