arXiv subjects

Dumitru Călugăru

Publications and source records attributed to Dumitru Călugăru.

At least 19 recordsLinked to original sources

arXiv2026

Pairing from repulsive interactions in twisted WSe2 from functional renormalization

Motivated by the observation of superconductivity in twisted bilayer WSe$_2$ over an extended range of displacement fields, reaching from the correlated insulator down to zero field, we analyze the correlated electron phases of this system at hole filling $ν= -1$ and twist angle $3.65^\circ$ using Hartree--Fock, random phase approximation, and functional renormalization group calculations. We derive a continuum model with gate-screened Coulomb interaction from first principles and compare its instabilities to those of a realistic three-orbital Wannier model with a Hubbard interaction and an artificial single-orbital Hubbard model. In both cases, we find a superconducting instability of mixed $d$-wave singlet and $p$-wave triplet character, arising adjacent to inter-valley-coherent spin-density-wave order in the phase diagram spanned by displacement field and interaction strength. Our additional analysis of the pairing mechanism points to inter-valley coherent spin fluctuations as the pairing glue. The extent of the pairing regime and the associated critical temperatures depend on the model input, and we trace differences to the interaction range entering the projected interaction. Within the continuum model, the gate-screened Coulomb interaction yields pairing down to zero displacement field, bringing theory into agreement with experiment.

cond-mat.str-el↗

arXiv2026

2D Theoretically Twistable Material Database

The study of twisted two-dimensional (2D) materials, where twisting layers create moiré superlattices, has created opportunities for investigating topological phases and strongly correlated physics. The broader potential of a seemingly infinite set of twistable 2D materials remains largely unexplored. Here, we define ''theoretically twistable materials'' as single- or multi-layer structures that allow for the construction of simple continuum models of their moiré structures. Our high-throughput algorithm systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database (2D-TQCDB). By analyzing key electronic properties, we identify thousands of candidate materials, propose representative twistable materials, and provide examples of crystal growth and exfoliation for several of them. Our results provide a resource for future experimental and theoretical studies of moiré systems.

cond-mat.mtrl-sci↗

arXiv2026

Fragility of local moments against hybridization with flat bands

The Kondo screening of a localized magnetic moment crucially depends on the spectral properties of the electronic bath to which it is coupled. Unlike textbook examples, realistic systems as well as dynamical mean-field theory of correlated lattice models force us to consider sharp features in the hybridization function near the Fermi energy. Divergencies of this kind can play a relevant role in twisted bilayer graphene, for which local-moment formation and isospin entropy at finite temperature are currently under the spotlight. We clarify how a low-frequency singularity impacts the screening mechanisms by means of a toy model with a tunable $δ$-peak in the hybridization function, superimposed to a regular part. Our analysis unveils an unexpectedly big impact on the local-moment physics already for a parametrically small weight of the flat band in the bath.

cond-mat.str-el↗

arXiv2026

Quantum geometry and critical temperature enhancement in MgB$_2$ superconductivity

MgB$_2$, a phonon-mediated superconductor with record-high critical temperature $T_c\simeq 39$ K, is revisited to obtain a comprehensive theory of electrons, phonons, and their coupling with minimal ab initio input. We construct compact analytic models for the electronic structure, phonons, and electron-phonon coupling (EPC) of MgB$_2$. We show that strong in-plane B $sp^2$ bonding realizes an obstructed band structure whose natural description is a bond-centered kagome lattice, yielding small quasi-2D $σ$-band Fermi-surface cylinders and pronounced quantum-geometric effects. The phonon spectrum is found to closely track that of a graphene-like boron layer, but the heavy intercalated Mg atoms dominate the three acoustic branches and rigidly lift the boron modes into the optical sector, while the in-plane B-B bond-stretching mode exhibits a pronounced softening along $Γ$-A. By symmetry, this $Γ$-point bond-stretching mode is the only $Γ$ phonon that can couple to the $σ$ Fermi surface, explaining its dominant contribution to the EPC. Upon electron doping toward the doubly degenerate band edge of the $σ$ sheets, we find that a reduced density of states competes with enhanced EPC matrix elements. At light electron doping, ab initio calculations show that the EPC enhancement dominates, leading to an increase in $T_c$ (within the clean doping limit without disorder effects). Using the Gaussian approximation for the EPC tensor, we further show that this enhancement is overwhelmingly quantum geometric in origin, arising from a geometric EPC contribution of the small $σ$ Fermi surface peaked at $Γ$. Overall, our results provide a transparent, symmetry-based account of superconductivity in MgB$_2$ and suggest that quantum-geometric effects can be essential for shaping doping trends in phonon-mediated superconductors.

cond-mat.supr-con↗

arXiv2026

Mixed-dimensional quantum Monte Carlo studies of M-point moiré materials

A new moiré-material platform has recently been proposed based on twisting two-dimensional triangular-lattice monolayers whose low-energy states lie at the three M points of the Brillouin zone. Continuum models derived from extensive ab initio simulations suggest that electrons in the conduction bands of one such M-point moiré material, twisted AA-stacked SnSe$_2$, realize a three-orbital Hubbard model with orbitally-selective, quasi-one-dimensional (quasi-1D) hopping, protected by a projective mirror symmetry. Here, we show that the resulting "mixed-dimensional" limit -- in which the hopping is exactly quasi-1D in each valley, while the valleys are coupled by interactions into a fully two-dimensional network -- can be sampled with Stochastic Series Expansion (SSE) quantum Monte Carlo (QMC) without a sign problem at any filling. We develop an efficient new SSE QMC algorithm that combines custom global updates with parallel tempering to overcome the equilibration challenges posed by the mixed-dimensional setting. We then use this algorithm to explore the phase diagram of M-point twisted AA-stacked SnSe$_2$. Over extended and realistic ranges of twist angles and interaction strengths, we find that at integer fillings the system supports correlated insulators whose nature and strength depend strongly on angle. At certain commensurate fractional fillings, we further find evidence for Wigner-Mott insulators. We analytically account for the main features observed numerically using a strong-coupling description. Finally, we discuss perturbations away from the mixed-dimensional limit and the possibility of applying our method to other realizations of mixed-dimensional Hubbard models.

cond-mat.str-el↗

arXiv2026

Hidden antiferromagnetism, persistent valley fluctuations, and $U(6)$ crossovers in triangular-lattice M-point moiré materials via determinantal quantum Monte Carlo

A new moiré material platform was recently proposed based on twisting two-dimensional atomic monolayers whose low-energy states lie at the three M-points of the Brillouin Zone. Continuum and ab initio modeling suggest that electrons in the conduction bands of these materials realize three-valley Hubbard models with valley-selective, quasi-one-dimensional hopping. Remarkably, the onsite Hubbard repulsion is almost $U(6)$-symmetric without fine-tuning. Here, we show that this class of systems naturally admits sign-free determinantal Quantum Monte Carlo simulations at a filling of three electrons per moiré unit cell. We use these to explore the phase diagram for interactions of various strengths and $U(6)$-breaking anisotropies. We show that for near-isotropic interactions as relevant to, e.g., AA-stacked twisted SnSe$_2$, the system exhibits an extended intermediate-coupling regime in which local-moment formation and itinerancy compete, and the crossover to a putative low-temperature ordered state can be understood in terms of fluctuating $U(6)$ local moments. We argue that many of these features persist beyond the idealized sign-problem-free limit.

cond-mat.str-el↗

arXiv2026

Engineering topological flat bands in $Γ$-valley moiré systems with Ising-type SOC: twisted 1T-ZrS$_2$ and 1T-SnSe$_2$

Twisted moiré superlattices hosting topological flat bands provide a platform to explore the interplay between topology and correlations. Here we investigate topological band structures in $Γ$-valley moiré systems based on 1T-ZrS$_2$ and 1T-SnSe$_2$. Using large-scale ab initio calculations and continuum modelling, we demonstrate that both materials exhibit an approximate spin-$U(1)$ symmetry and host isolated topological moiré valence bands, including quantum spin Hall and high spin Chern states. By constructing a hierarchy of $Γ$-valley moiré continuum models, we show that isolated moiré bands carry a trivial $C_3$ symmetry indicator when the low-energy physics is described by a single effective orbital and a single layer-hybridized branch, either bonding or antibonding. Topological bands therefore arise from inter-branch and/or inter-orbital coupling. Moreover, we determine interaction-driven phase diagrams using Hartree--Fock and exact diagonalization, finding various phases tunable by twist angle, interaction strength, and displacement field. We identify specific conditions under which fractional Chern insulators are favored. Together with previous work showing that the moiré conduction bands of 1T-ZrS$_2$ and 1T-SnSe$_2$ realize $M$-valley twisting and host quasi-one-dimensional physics, our results establish these systems as ideal platforms for strongly correlated moiré physics and provide a systematic framework for understanding topological band structures in $Γ$-valley moiré materials.

cond-mat.mtrl-sci↗

arXiv2026

Twisted Bilayer Graphene Lifetimes At Integer Fillings: An Analytic Result

Twisted bilayer graphene near integer fillings hosts correlated single-particle excitations whose dispersion and linewidth are increasingly accessible experimentally. We study these excitations using the topological heavy-fermion model, which captures both strong correlations and band topology of twisted bilayer graphene. In the decoupled limit, where both the single-particle fc hybridization and the Hund coupling between f and c electrons are absent, the model admits exact solutions in which free Dirac fermions coexist with interacting f electrons that form zero-width Hubbard bands. By treating the fc hybridization and Hund coupling perturbatively around this solvable limit, we obtain analytical results for the single-particle self-energy. From the resulting self-energy, we derive explicit expressions for both dispersion renormalization and scattering rates of both Hubbard-band excitations and low-energy Dirac modes, thereby establishing an analytical framework for understanding correlated excitations in twisted bilayer graphene. We analyze the scattering of the two kinds, Gamma3 and Gamma1,2, of Dirac electrons and find that they arise from different mechanisms. We also briefly investigate the effect of strain. Finally, we compare these analytical expressions with DMFT results for the same model.

cond-mat.str-el↗

arXiv2026

Interplay between many-body correlations, strain and lattice relaxation in twisted bilayer graphene

In twisted bilayer graphene, a unified understanding of the mechanisms governing temperature-dependent electronic spectra and thermodynamic properties remains controversial despite extensive theoretical efforts. Here, we present a comprehensive theoretical framework that quantitatively accounts for scanning tunneling spectroscopy, quantum twisting microscopy, and thermodynamic properties of magic angle twisted bilayer graphene. We demonstrate that the observed behavior arises from the interplay between electron correlations and external symmetry-breaking induced by strain and lattice relaxation. These effects act cooperatively to shape the emergent electronic behavior, leaving characteristic signatures across spectroscopy, compressibility and entropy.

cond-mat.str-el↗

arXiv2025

Obtaining the Spectral Function of Moiré Graphene Heavy-Fermions Using Iterative Perturbation Theory

The spectral functions of twisted bilayer graphene (TBG) in the absence of strain have recently been investigated in both the symmetric and symmetry-broken phases using dynamical mean-field theory (DMFT). The theoretically predicted Mott-Hubbard bands and gapless semimetallic state at half-filling have since been confirmed experimentally. Here, we develop several second-order perturbation theory approaches to the topological heavy-fermion (THF) model of TBG and twisted symmetric trilayer graphene (TSTG). In the symmetric phase, we adapt, implement, and benchmark an iterative perturbation theory (IPT) impurity solver within DMFT, enabling computationally efficient yet accurate spectral function calculations. We present momentum- and energy-resolved spectra over a broad range of temperatures and fillings for both symmetric and symmetry-broken states. In addition, we derive analytic expressions for the spectral function within the ``Hubbard-I'' approximation of the THF model and, as expected, find that while it provides a tractable description of Mott physics, it does not capture the low-energy Kondo peak or the finite lifetime broadening of the bands. Our methodology can be extended to include strain, lattice relaxation, and parameter variations, thereby allowing systematic predictions of TBG and TSTG spectral properties across a wide range of physical regimes. Because our perturbative approaches are far less computationally intensive than DMFT with numerically exact impurity solvers, they can be used to efficiently benchmark and scan extensive phase diagrams of the THF parameters, paving the way for full DMFT analyses of the TBG spectral function in the presence of strain and relaxation.

cond-mat.str-el↗

arXiv2025

Quantum Geometry in the NbSe$_2$ Family I: Obstructed Compact Wannier Function and New Perturbation Theory

We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band, a 3-band, and - simplest of all - a single-band model for this material family, by directly Wannierizing the ab initio bands. All host obstructed atomic isolated bands away from the atomic positions near the Fermi energy. We find that in the 3-band model, the obstructed atomic Wannier function can be well approximated by an optimally compact Wannier function with more than 90% accuracy for all the compounds, rising to a remarkable 94% accuracy in NbSe$_2$. Interestingly, the simplest single-band model has next nearest-neighboring hopping larger than the nearest-neighboring hopping (by nearly an order of magnitude for MoS$_2$, NbSe$_2$, TaSe$_2$ and WS$_2$), which comes from the cancellation between the atomic onsite terms and the atomic nearest-neighboring hopping after projecting to the obstructed atomic Wannier functions. Furthermore for NbSe$_2$, we employ a novel approximation scheme to obtain an effective Hamiltonian that captures the 3 bands originating mainly from the Nb atom. We also use conventional perturbation theory to derive the ab initio obstructed Wannier function with 95% accuracy. Our results pave the way for future study of the effect of quantum geometry on the correlated phases in this family of materials.

cond-mat.mes-hall↗

arXiv2025

Resolving Intervalley Gaps and Many-Body Resonances in Moiré Superconductor

Magic-angle twisted multilayer graphene stands out as a highly tunable class of moiré materials that exhibit strong electronic correlations and robust superconductivity. However, understanding the relations between the low-temperature superconducting phase and the preceding correlated phases established at higher temperatures remains a challenge. Here, we employ scanning tunneling microscopy and spectroscopy to track the formation sequence of correlated phases established by the interplay of dynamic correlations, intervalley coherence, and superconductivity in magic-angle twisted trilayer graphene (MATTG). We discover the existence of two well-resolved gaps pinned at the Fermi level within the superconducting doping range. While the outer gap, previously associated with pseudogap phase, persists at high temperatures and magnetic fields, the newly revealed inner gap is more fragile in line with superconductivity MATTG transport experiments. Andreev reflection spectroscopy taken at the same location confirms a clear trend that closely follows the doping behaviour of the inner gap, and not the outer one. Moreover, spectroscopy taken at nanoscale domain boundaries further corroborates the contrasting behavior of the two gaps, with the inner gap remaining resilient to structural variations, as expected from the finite superconducting coherence length. By comparing our findings with recent topological heavy-fermion models, we identify that the outer gap originates from the splitting of the Abrikosov-Suhl-Kondo resonance due to the breaking of the valley symmetry arising from correlation-driven effects. Our results suggest an intricate but tractable hierarchy of correlated phases in twisted multilayer graphene.

cond-mat.supr-con↗

arXiv2025

FeGe as a building block for the kagome 1:1, 1:6:6, and 1:3:5 families: hidden d-orbital decoupling of flat band sectors, effective models and interaction Hamiltonians

The electronic structure and interactions of kagome materials, such as the 1:1 (FeGe) and 1:6:6 (MgFe6Ge6) classes, are complicated and involve many orbitals and bands around the Fermi level. Current theoretical models treat the systems in an $s$-orbital kagome representation, unsuited and incorrect both quantitatively and qualitatively to the material realities. In this work, we lay the basis of a faithful framework of the electronic model for this large class of materials. We show that the complicated ``spaghetti" of electronic bands near the Fermi level can be decomposed into three groups of Fe d orbitals coupled to specific Ge orbitals via symmetry and chemical analysis. Such a decomposition allows for a clear analytical understanding (leading to different results than the simple s-orbital kagome models) of the flat bands in the system based on the S-matrix formalism of generalized bipartite lattices. Our three minimal Hamiltonians can reproduce the quasiflat bands, van Hove singularities, topology, and Dirac points close to the Fermi level, which we prove by extensive ab initio studies. We also obtain the interacting Hamiltonian for the d orbitals in FeGe using the constraint random phase approximation (cRPA) method, which faithfully describes the antiferromagnetic phase. We then use FeGe as a fundamental LEGO-like building block for a large family of 1:6:6 kagome materials, which can be obtained by doubling and perturbing the FeGe Hamiltonian. We apply the model to its kagome siblings FeSn and CoSn, and also MgFe6Ge6. We further extend the formalism developed for the 1:1 family to the 1:3:5 family AB3Z5 (A = K, Rb, Cs; B = Cr, V, Ti; Z = Sb, Bi), demonstrating the broad applicability of the LEGO-like building block approach. Our work serves as the first complete framework for the study of the interacting phase diagram of kagome compounds.

cond-mat.str-el↗

arXiv2025

Theory of Superconductivity in LaRu$_3$Si$_2$ and Predictions of New Kagome Flat Band Superconductors

We present a comprehensive investigation of the flat-band kagome superconductor LaRu$_3$Si$_2$, which has recently been reported to host charge density wave (CDW) order above room temperature ($T_{CDW} \simeq 400$ K). The stable crystal structure above the CDW transition is identified via soft phonon condensation and confirmed to be harmonically stable through ab initio calculations, consistent with recent X-ray diffraction refinements. The electron-phonon coupling (EPC) in LaRu$_3$Si$_2$ is found to be mode-selective, primarily driven by strong interactions between Ru-$B_{3u}$ phonons (local $x$-direction, pointing toward the hexagon center) and Ru-$A_g$ electrons (local $d_{x^2-y^2}$ orbital) within the kagome lattice. Using a spring-ball model, we identify this mode-selective EPC as a universal feature of kagome materials. Employing the newly developed Gaussian approximation of the hopping parameters, we derive an analytical expression for the EPC and demonstrate that superconductivity in LaRu$_3$Si$_2$ is mostly driven by the coupling between the kagome $B_{3u}$ phonons and the $A_g$ electrons. The impact of doping is also investigated, revealing that light hole doping (approximately one hole per unit cell) significantly enhances the superconducting critical temperature $T_c$ by 50%, whereas heavy doping induces structural instability and ferromagnetism. Furthermore, high-throughput screening identifies 3063 stable 1:3:2 kagome materials, of which 428 are predicted to exhibit superconductivity with $T_c > 1$ K, and the highest $T_c$ reaching 15 K. These findings establish LaRu$_3$Si$_2$ and related materials as promising platforms for exploring the interplay among kagome flat bands, EPC, and superconductivity. Additionally, they may offer valuable insights into potential limitations on the $T_c$ of flat-band superconductivity in real materials.

cond-mat.supr-con↗

arXiv2025

Heavy fermions, mass renormalization and local moments in magic-angle twisted bilayer graphene via planar tunneling spectroscopy

Topological heavy fermion models[1-5] describe the flat bands in magic-angle twisted bilayer graphene (MATBG) as arising from the hybridization between localized flat-band orbitals (f-electrons) and nearly-free conduction bands (c-electrons). The interplay between these f-electrons and c-electrons is theorized to give rise to emergent phenomena, including unconventional superconductivity[6-8], non-Fermi liquid behavior[9-11], and topologically nontrivial phases[12-14]. However, the fundamental properties of f- and c-electrons, such as their respective heavy and light effective mass and their properties under strain, need experimental verification. Here we report on the electronic inverse compressibility, effective mass, and entropy of MATBG, obtained from planar tunneling spectroscopy. Our results include the observation of electron mass renormalization, found to be consistent with the topological heavy fermion model prediction of heavy charge-one excitations away from integer fillings. Importantly, we present entropic evidence for 4-fold and 8-fold degenerate isospin local moment states emerging at temperatures of 10K and 20K, respectively, consistent with the entropy of 8 heavy-fermions flavors energetically split by the sample strain.

cond-mat.mes-hall↗

arXiv2025

Heavy Fermions as an Efficient Representation of Atomistic Strain and Relaxation in Twisted Bilayer Graphene

Although the strongly interacting flat bands in twisted bilayer graphene (TBG) have been approached using the minimal Bistritzer-MacDonald (BM) Hamiltonian, there is mounting evidence that strain and lattice relaxation are essential in correctly determining the order of the correlated insulator groundstates. These effects can be incorporated in an enhanced continuum model by introducing additional terms computed from the relaxation profile. To develop an analytical and physical understanding of these effects, we include strain and relaxation in the topological heavy fermion (HF) model of TBG. We find that strain and relaxation are very well captured in first order perturbation theory by projection onto the fully symmetric HF Hilbert space, and remarkably do not alter the interacting terms in the periodic Anderson model. Their effects are fully incorporated in the single-particle HF Hamiltonian, and can be reproduced in a minimal model with only 4 symmetry-breaking terms. Our results demonstrate that the heavy fermion framework of TBG is an efficient and robust representation of the perturbations encountered in experiment.

cond-mat.mes-hall↗

arXiv2025

Kekulé Spiral Order from Strained Topological Heavy Fermions

The topological heavy fermion (THF) model of twisted bilayer graphene is a framework for treating its strongly interacting topological flat bands. In this work, we employ the THF model with heterostrain and particle-hole symmetry breaking corrections to study its symmetry-broken ground states. We find that the heterostrain correction motivates a specific parent-state wavefunction which dictates the presence or absence of an incommensurate Kekulé spiral (IKS) at each integer filling by invoking Dirac node braiding and annihilation as a mechanism to achieve low energy gapped states. We then show that one-shot Hartree-Fock faithfully replicates the numerical results of fully self-consistent states and motivates an analytical approximation for the IKS wavevector. We can also account for the particle-hole asymmetry in the correlated insulator gaps. In particular, the THF model predicts stronger correlated states on the electron side rather than hole side in agreement with magic angle experiments, despite the electron side being more dispersive in the single-particle band structure. This work demonstrates that we can analytically explain even the more subtle symmetry breaking order properties observed in experiments where heterostrain, relaxation, and interactions together determine the ground state.

cond-mat.str-el↗

arXiv2025

Probing the Quantized Berry Phases in 1H-NbSe$_2$ Using Scanning Tunneling Microscopy

Topologically trivial insulators are classified into two primary categories: unobstructed and obstructed atomic insulators. While both types can be described by exponentially localized Wannier orbitals, a defining feature of obstructed atomic insulators is that the centers of charge of these orbitals are positioned at empty sites within the unit cell, rather than on atoms. Despite extensive theoretical predictions, the unambiguous and quantitative experimental identification of an obstructed atomic phase has remained elusive. In this work, we present the first direct experimental evidence of such a phase in 1H-NbSe$_2$. We develop a novel method to extract the inter-orbital correlation functions from the local spectral function probed by scanning tunneling microscopy (STM), leveraging the orbital wave functions obtained from ab initio calculations. Applying this technique to STM images, we determine the inter-orbital correlation functions for the atomic band of 1H-NbSe$_2$ that crosses the Fermi level. Our results show that this band realizes an optimally compact obstructed atomic phase, providing the first unambiguous experimental identification of such a phase. Our approach of deconvolving the STM signal using ab initio orbital wave functions is broadly applicable to other material platforms, offering a powerful tool for exploring other electronic phases.

cond-mat.mes-hall↗