arXiv subjects

Dumitru Călugăru

Publications and source records attributed to Dumitru Călugăru.

34 records · Page 2Linked to original sources

arXiv2024

A New Moiré Platform Based on M-Point Twisting

We introduce a new class of moiré systems and materials based on monolayers with triangular lattices and low-energy states at the M points of the Brillouin zone. These M-point moiré materials are fundamentally distinct from those derived from $Γ$- or K-point monolayers, featuring three time-reversal-preserving valleys related by three-fold rotational symmetry. We propose twisted bilayers of experimentally exfoliable 1T-SnSe$_2$ and 1T-ZrS$_2$ as realizations of this new class. Using extensive ab initio simulations, we develop quantitative continuum models and analytically show that the corresponding M-point moiré Hamiltonians exhibit emergent momentum-space non-symmorphic symmetries and a kagome plane-wave lattice in momentum space. This represents the first experimentally viable realization of a projective representation of crystalline space groups in a non-magnetic system. With interactions, these materials represent six-flavor Hubbard simulators with Mott physics, as can be seen by their flat Wilson loops. Furthermore, the presence of a non-symmorphic momentum-space in-plane mirror symmetry makes some of the M-point moiré Hamiltonians quasi-one-dimensional in each valley, suggesting the possibility of realizing Luttinger liquid physics. We predict the twist angles at which a series of (conduction) flat bands appear, provide a faithful continuum Hamiltonian, analyze its topology and charge density and briefly discuss several aspects of the physics of this new platform.

cond-mat.str-el↗

arXiv2024

Competing phases in kagome magnet FeGe from functional renormalization

The discovery of a charge density wave in FeGe extends the discussion of the nature of charge order in kagome metals to a magnetic compound. Motivated by this observation, we combine density functional theory (DFT) and functional-renormalization-group calculations to study interaction-induced Fermi-surface instabilities of the magnetic state of FeGe. We argue that the leading intra-band contribution to electronic correlations are approximately 2D and come from Van Hove points at the projected $M$~points. By varying parameters around DFT values, we determine a phase diagram for the quasi-2D scenario as function of on-site and nearest-neighbor interactions. We discuss universal aspects in the electronic mechanisms for the resulting phases, as well as the role of SU(2) symmetry breaking. We find FeGe to be in a regime of strong competition between $p$-wave charge density wave, $f$-wave pairing, and $d$-wave spin Pomeranchuk instabilities. This interplay can be influenced in favor of superconducting pairing for slightly increased nearest-neighbor interaction, suggesting a potential to induce superconductivity in FeGe.

cond-mat.str-el↗

arXiv2024

Topological Heavy Fermion Principle For Flat (Narrow) Bands With Concentrated Quantum Geometry

We propose a general principle for the low-energy theory of narrow bands with concentrated Berry curvature and Fubini-Study metric in the form of a map to Anderson-"+" models composed of heavy fermions hybridizing and interacting with semi-metallic modes. This map resolves the obstruction preventing topological bands from being realized in a local Hamiltonian acting on the low-energy degrees of freedom. The concentrated quantum geometry is reproduced through band inversion with a dispersive semi-metal, leaving a nearly flat, trivial band which becomes the heavy fermion. This representation is natural when the narrow band is not energetically isolated on the scale of the interaction and an enlarged Hilbert space is inescapable, but also provides analytical insight into the projected-interaction limit. First exemplified in twisted bilayer graphene (TBG), we extend it to (1) the twisted checkerboard, which we find has a chiral symmetric stable anomaly that forbids a lattice realization at all energies, and (2) the Lieb lattice with gapless flat bands, where we show the heavy fermions can be obtained by minimizing a Euclidean instanton action to saturate its BPS bound. The heavy fermion approach is widely applicable and physically transparent: heavy electrons carry the strong correlations and dispersive electrons carry the topology. This simple picture unifies the dichotomous phenomena observed in TBG and points to connections between moiré and stoichiometric materials.

cond-mat.str-el↗

arXiv2024

Dynamical correlations and order in magic-angle twisted bilayer graphene

In magic angle twisted bilayer graphene, transport, thermodynamic and spectroscopic experiments pinpoint at a competition between distinct low-energy states with and without electronic order. We use Dynamical Mean Field Theory (DMFT) on the topological heavy Fermion (THF) model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We contrast moment formation, Kondo screening and ordering on a temperature basis and explain the nature of emergent correlated states based on three central phenomena: (i) the formation of local spin and valley isospin moments around 100K, (ii) the ordering of the local isospin moments around 10K preempting Kondo screening, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a "bad metal" above the ordering temperature, where scattering off the disordered local moments suppresses electronic coherence, and a "good metal" in the ordered states with coherence of quasiparticles facilitated by isospin order. This finding reveals coherence from order as the microscopic mechanism behind the Pomeranchuk effect observed experimentally. Upon doping, there is a periodic charge reshuffling between localized and delocalized electronic orbitals leading to cascades of doping-induced Lifshitz transitions, local spectral weight redistributions and periodic variations of the electronic compressibility. Our findings provide a unified understanding of the most puzzling aspects of scanning tunneling spectroscopy, transport, and compressibility experiments.

cond-mat.str-el↗

arXiv2024

Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe

The intrinsic frustrated nature of a kagome lattice is amenable to the realization of exotic phases of matter, such as quantum spin liquids or spin ices, and more recently the multiple-$\mathrm{\textbf{q}}$ charge density waves (CDW) in the kagome metals. Despite intense efforts to understand the mechanism driving the electronic modulations, its origin is still unknown and hindered by competing interactions and intertwined orders. Here, we identify a dimerization-driven 2D hexagonal charge-diffuse precursor in the antiferromagnetic kagome metal FeGe and demonstrate that the fraction of dimerized/undimerized states is the relevant order parameter of the multiple-$\mathrm{\textbf{q}}$ CDW of a continuous phase transition. The pretransitional charge fluctuations with propagation vector $\mathrm{\textbf{q}=\textbf{q}_M}$ at T$_{\mathrm{CDW}}$$<$T$<$T$^*$(125 K) are anisotropic, hence holding a quasi-long-range bond-orientational order. The broken translational symmetry emerges from the anisotropic diffuse precursor, akin to the Ising scenario of antiferromagnetic triangular lattices. The temperature and momentum dependence of the critical scattering show parallels to the stacked hexatic $\mathrm{B}$-phases reported in liquid crystals and transient states of CDWs and highlight the key role of the topological defect-mediated melting of the CDW in FeGe.

cond-mat.str-el↗

arXiv2024

The Thermoelectric Effect and Its Natural Heavy Fermion Explanation in Twisted Bilayer and Trilayer Graphene

We study the interacting transport properties of twisted bilayer graphene (TBG) using the topological heavy-fermion (THF) model. In the THF model, TBG comprises localized, correlated $f$-electrons and itinerant, dispersive $c$-electrons. We focus on the Seebeck coefficient, which quantifies the voltage difference arising from a temperature gradient. We find that the TBG's Seebeck coefficient shows unconventional (strongly-interacting) traits: negative values with sawtooth oscillations at positive fillings, contrasting typical band-theory expectations. This behavior is naturally attributed to the presence of heavy (correlated, short-lived $f$-electrons) and light (dispersive, long-lived $c$-electrons) electronic bands. Their longer lifetime and stronger dispersion lead to a dominant transport contribution from the $c$-electrons. At positive integer fillings, the correlated TBG insulators feature $c$- ($f$-)electron bands on the electron (hole) doping side, leading to an overall negative Seebeck coefficient. Additionally, sawtooth oscillations occur around each integer filling due to gap openings. Our results highlight the essential importance of electron correlations in understanding the transport properties of TBG and, in particular, of the lifetime asymmetry between the two fermionic species (naturally captured by the THF model). Our findings are corroborated by new experiments in both twisted bilayer and trilayer graphene, and show the natural presence of strongly-correlated heavy and light carriers in the system.

cond-mat.str-el↗

arXiv2023

Pb$_9$Cu(PO4)$_6$(OH)$_2$: Phonon bands, Localized Flat Band Magnetism, Models, and Chemical Analysis

In a series of recent reports, doped lead apatite (LK-99) has been proposed as a candidate ambient temperature and pressure superconductor. However, from both an experimental and theoretical perspective, these claims are largely unsubstantiated. To this end, our synthesis and subsequent analysis of an LK-99 sample reveals a multiphase material that does not exhibit high-temperature superconductivity. We study the structure of this phase with single-crystal X-ray diffraction (SXRD) and find a structure consistent with doped $\text{Pb}_{10}(\text{PO}_4)_6(\text{OH})_2$. However, the material is transparent which rules out a superconducting nature. From ab initio defect formation energy calculations, we find that the material likely hosts $\text{OH}^-$ anions, rather than divalent $\text{O}^{2-}$ anions, within the hexagonal channels and that Cu substitution is highly thermodynamically disfavored. Phonon spectra on the equilibrium structures reveal numerous unstable phonon modes. Together, these calculations suggest it is doubtful that Cu enters the structure in meaningful concentrations, despite initial attempts to model LK-99 in this way. However for the sake of completeness, we perform ab initio calculations of the topology, quantum geometry, and Wannier function localization in the Cu-dominated flat bands of four separate doped structures. In all cases, we find they are atomically localized by irreps, Wilson loops, and the Fubini-Study metric. It is unlikely that such bands can support strong superfluidity, and instead are susceptible to ferromagnetism (or out-of-plane antiferromagnetism) at low temperatures, which we find in ab initio studies. In sum, $\text{Pb}_{9}\text{Cu}(\text{PO}_4)_6(\text{OH})_2$ could more likely be a magnet, rather than an ambient temperature and pressure superconductor.

cond-mat.supr-con↗

arXiv2023

TBG as Topological Heavy Fermion: II. Analytical approximations of the model parameters

The recently-introduced Topological Heavy Fermion (THF) model [Phys. Rev. Lett. 129, 047601] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer-Macdonald (BM) model of TBG [Phys. Rev. Lett. 129, 047601]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the $AA$ and $AB$ regions ($w_0 / w_1$), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e. within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios ($0.6 \leq w_0/w_1 \leq 1.0$), for which the hybridization between the localized and conduction fermions $γ$ is smaller than the onsite repulsion of the heavy fermions $U_1$ (i.e. $|γ| < U_1$).

cond-mat.str-el↗

arXiv2023

Kagome Materials I: SG 191, ScV$_6$Sn$_6$. Flat Phonon Soft Modes and Unconventional CDW Formation: Microscopic and Effective Theory

Kagome Materials with flat bands exhibit wildly different physical properties depending on symmetry group, and electron number. For the case of ScV$_6$Sn$_6$ in space group 191, we investigate the existence of a charge density wave (CDW) at vector $\bar{K}=(\frac{1}{3},\frac{1}{3},\frac{1}{3})$ and its relationship with the phonon behavior. The experimental findings reveal a $\sim$95K CDW without nesting/peaks in the electron susceptibility at $\bar{K}$. Notably, ScV$_6$Sn$_6$ exhibits a collapsed phonon mode at $H=(\frac{1}{3},\frac{1}{3},\frac{1}{2})$ and an imaginary flat phonon band in the vicinity of $H$. The soft phonon is attributed to triangular Sn ($Sn^T$) mirror-even vibrations along the $z$-direction. We develop a simple force constant model to describe the entire soft phonon dispersion. By employing a new (Gaussian) approximation of the hopping parameter, we demonstrate the renormalization of the phonon frequency and the consequent collapse of the $H$ phonon. Additionally, we propose an effective model with two order parameters (OPs) to explain the appearance of the CDW at $\bar{K}$, which competes with the collapsed phonon at $H$. Through comparisons with experimental data, we show that the $H$ OP undergoes a second-order phase transition while exhibiting substantial fluctuations, ultimately inducing the first-order transition of the $\bar{K}$ OP. Furthermore, we extend our analysis to the similar compound YV$_6$Sn$_6$, which lacks a CDW phase, attributing this difference to the participation of the heavier Y atom in the out-of-plane phonon behavior. Our comprehensive study not only elucidates the CDW in ScV$_6$Sn$_6$ but also presents a significant advancement in modeling complex electronic systems, fostering collaborations between ab-initio simulations and analytical approaches.

cond-mat.str-el↗

arXiv2023

Quantum textures of the many-body wavefunctions in magic-angle graphene

Interactions among electrons create novel many-body quantum phases of matter with wavefunctions that often reflect electronic correlation effects, broken symmetries, and novel collective excitations. A wide range of quantum phases has been discovered in MATBG, including correlated insulating, unconventional superconducting, and magnetic topological phases. The lack of microscopic information, including precise knowledge of possible broken symmetries, has thus far hampered our understanding of MATBG's correlated phases. Here we use high-resolution scanning tunneling microscopy to directly probe the wavefunctions of the correlated phases in MATBG. The squares of the wavefunctions of gapped phases, including those of the correlated insulators, pseudogap, and superconducting phases, show distinct patterns of broken symmetry with a $\sqrt{3}$ x $\sqrt{3}$ super-periodicity on the graphene atomic lattice that has a complex spatial dependence on the moiré superlattice scale. We introduce a symmetry-based analysis to describe our measurements of the wavefunctions of MATBG's correlated phases with a set of complex-valued local order parameters. For the correlated insulators in MATBG, at fillings of $ν$ = $\pm$ 2 electrons per moiré unit cell relative to charge neutrality, we compare the observed quantum textures to those expected for proposed theoretical ground states. In typical MATBG devices, the textures of correlated insulators' wavefunctions closely match those of the theoretically proposed IKS order, while in ultra-low-strain samples our data has local symmetries like those of a T-IVC phase. We also study the wavefunction of MATBG's superconducting state, revealing strong signatures of intervalley coherence that can only be distinguished from those of the insulator with our phase-sensitive measurements.

cond-mat.mes-hall↗

arXiv2022

Thermal spin dynamics of Kitaev magnets $-$ scattering continua and magnetic field induced phases within a stochastic semiclassical approach

The honeycomb magnet $α-$RuCl$_3$ is a prime candidate material for realizing the Kitaev quantum spin liquid (QSL), but it shows long-range magnetic order at low temperature. Nevertheless, its broad inelastic neutron scattering (INS) response at finite frequency has been interpreted as that of a 'proximate QSL'. A moderate in-plane magnetic field indeed melts the residual zigzag order, giving rise to peculiar intermediate field phases before the high-field polarized state. In INS measurements the low-frequency spin waves disappear, leading to a broad scattering continuum in the field-induced intermediate regime, whose nature is currently under debate. Here, we study the magnetic field dependent spin dynamics of the $K-Γ-Γ'-$model within a stochastic semiclassical treatment, which incorporates the effect of finite-temperature fluctuations. At temperatures relevant for INS experiments, we show how the excitations of the zigzag phase broaden and that the different intermediate phases all show a similar continuum response. We discuss the implications of our results for experiments and highlight the importance of distinguishing finite temperature fluctuations from genuine quantum fractionalization signatures in frustrated magnets.

cond-mat.str-el↗

arXiv2022

Spectroscopy of Twisted Bilayer Graphene Correlated Insulators

We analytically compute the scanning tunneling microscopy (STM) signatures of integer-filled correlated ground states of the magic angle twisted bilayer graphene (TBG) narrow bands. After experimentally validating the strong-coupling approach at $\pm 4$ electrons/moiré unit cell, we consider the spatial features of the STM signal for 14 different many-body correlated states and assess the possibility of Kekulé distortion (KD) emerging at the graphene lattice scale. Remarkably, we find that coupling the two opposite graphene valleys in the intervalley-coherent (IVC) TBG insulators does not always result in KD. As an example, we show that the Kramers IVC state and its nonchiral $\mathrm{U} \left( 4 \right)$ rotations do not exhibit any KD, while the time-reversal-symmetric IVC state does. Our results, obtained over a large range of energies and model parameters, show that the STM signal and Chern number of a state can be used to uniquely determine the nature of the TBG ground state.

cond-mat.str-el↗

arXiv2021

TSTG II: Projected Hartree-Fock Study of Twisted Symmetric Trilayer Graphene

The Hamiltonian of the magic-angle twisted symmetric trilayer graphene (TSTG) can be decomposed into a TBG-like flat band Hamiltonian and a high-velocity Dirac fermion Hamiltonian. We use Hartree-Fock mean field approach to study the projected Coulomb interacting Hamiltonian of TSTG developed in Călugăru et al. [Phys. Rev. B 103, 195411 (2021)] at integer fillings $ν=-3, -2, -1$ and $0$ measured from charge neutrality. We study the phase diagram with $w_0/w_1$, the ratio of $AA$ and $AB$ interlayer hoppings, and the displacement field, which introduces an interlayer potential $U$ and hybridizes the TBG-like bands with the Dirac bands. At small $U$, we find the ground states at all fillings $ν$ are in the same phases as the tensor products of a Dirac semimetal with the filling $ν$ TBG insulator ground states, which are spin-valley polarized at $ν=-3$, and fully (partially) intervalley coherent at $ν=-2,0$ ($ν=-1$) in the flat bands. An exception is $ν=-3$ with $w_0/w_1 \gtrsim 0.7$, which possibly become a metal with competing orders at small $U$ due to charge transfers between the Dirac and flat bands. At strong $U$ where the bandwidths exceed interactions, all the fillings $ν$ enter a metal phase with small or zero valley polarization and intervalley coherence. Lastly, at intermediate $U$, semimetal or insulator phases with zero intervalley coherence may arise for $ν=-2,-1,0$. Our results provide a simple picture for the electron interactions in TSTG systems, and reveal the connection between the TSTG and TBG ground states.

cond-mat.mes-hall↗

arXiv2021

General Construction and Topological Classification of All Magnetic and Non-Magnetic Flat Bands

Exotic phases of matter emerge from the interplay between strong electron interactions and non-trivial topology. Owing to their lack of dispersion at the single-particle level, systems harboring flat bands are excellent testbeds for strongly interacting physics, with twisted bilayer graphene serving as a prime example. On the other hand, existing theoretical models for obtaining flat bands in crystalline materials, such as the line-graph formalism, are often too restrictive for real-life material realizations. Here we present a generic technique for constructing perfectly flat bands from bipartite crystalline lattices. Our prescription encapsulates and generalizes the various flat band models in the literature, being applicable to systems with any orbital content, with or without spin-orbit coupling. Using Topological Quantum Chemistry, we build a complete topological classification in terms of symmetry eigenvalues of all the gapped and gapless flat bands, for all 1651 Magnetic Space Groups. In addition, we derive criteria for the existence of symmetry-protected band touching points between the flat and dispersive bands, and we identify the gapped flat bands as prime candidates for fragile topological phases. Finally, we show that the set of all (gapped and gapless) perfectly flat bands is finitely generated and construct the corresponding bases for all 1651 Shubnikov Space Groups.

cond-mat.mes-hall↗

arXiv2021

TSTG I: Single-Particle and Many-Body Hamiltonians and Hidden Non-local Symmetries of Trilayer Moiré Systems with and without Displacement Field

We derive the Hamiltonian for trilayer moiré systems with the Coulomb interaction projected onto the bands near the charge neutrality point. Motivated by the latest experimental results, we focus on the twisted symmetric trilayer graphene (TSTG) with a mirror-symmetry with respect to the middle layer. We provide a full symmetry analysis of the non-interacting Hamiltonian with a perpendicular displacement field coupling the band structure made otherwise of the twisted bilayer graphene (TBG) and the high velocity Dirac fermions, and we identify a hidden non-local symmetry of the problem. In the presence of this displacement field, we construct an approximate single-particle model, akin to the tripod model for TBG, capturing the essence of non-interacting TSTG. We also derive more quantitative perturbation schemes for the low-energy physics of TSTG with displacement field, obtaining the corresponding eigenstates. This allows us to obtain the Coulomb interaction Hamiltonian projected in the active band TSTG wavefunctions and derive the full many-body Hamiltonian of the system. We also provide an efficient parameterization of the interacting Hamiltonian. Finally, we show that the discrete symmetries at the single-particle level promote the $\mathrm{U} \left( 2 \right) \times \mathrm{U} \left( 2 \right)$ spin-valley symmetry to enlarged symmetry groups of the interacting problem under different limits. The interacting part of the Hamiltonian exhibits a large $\mathrm{U} \left( 4 \right) \times \mathrm{U} \left( 4 \right) \times \mathrm{U} \left( 4 \right) \times \mathrm{U} \left( 4 \right)$ symmetry in the chiral limit. Moreover, by identifying a new symmetry which we dub spatial many-body charge conjugation, we show that the physics of TSTG is symmetric around charge neutrality.

cond-mat.str-el↗

arXiv2020

First-order synchronization transition in a large population of strongly coupled relaxation oscillators

Onset and loss of synchronization in coupled oscillators are of fundamental importance in understanding emergent behavior in natural and man-made systems, which range from neural networks to power grids. We report on experiments with hundreds of strongly coupled photochemical relaxation oscillators that exhibit a discontinuous synchronization transition with hysteresis, as opposed to the paradigmatic continuous transition expected from the widely used weak coupling theory. The resulting first-order transition is robust with respect to changes in network connectivity and natural frequency distribution. This allows us to identify the relaxation character of the oscillators as the essential parameter that determines the nature of the synchronization transition. We further support this hypothesis by revealing the mechanism of the transition, which cannot be accounted for by standard phase reduction techniques.

nlin.AO↗