arXiv subjects

Zhi-Da Song

Publications and source records attributed to Zhi-Da Song.

At least 37 records · Page 2Linked to original sources

arXiv2024

Anderson Critical Metal Phase in Trivial States Protected by Average Magnetic Crystalline Symmetry

Transitions between distinct obstructed atomic insulators (OAIs) protected by crystalline symmetries, where electrons form molecular orbitals centering away from the atom positions, must go through an intermediate metallic phase. In this work, we find that the intermediate metals will become a scale-invariant critical metal phase (CMP) under certain types of quenched disorder that respect the magnetic crystalline symmetries on average. We explicitly construct models respecting average $C_{2z}T$, $m$, and $C_{4z}T$ and show their scale-invariance under chemical potential disorder by the finite-size scaling method. Conventional theories, such as weak anti-localization and topological phase transition, cannot explain the underlying mechanism. A quantitative mapping between lattice and network models shows that the CMP can be understood through a semi-classical percolation problem. Ultimately, we systematically classify all the OAI transitions protected by (magnetic) groups $Pm$, $P2'$, $P4'$, and $P6'$ with and without spin-orbit coupling, most of which can support CMP.

cond-mat.dis-nn↗

arXiv2024

Kondo Phase in Twisted Bilayer Graphene -- A Unified Theory for Distinct Experiments

A number of interesting physical phenomena have been discovered in magic-angle twisted bilayer graphene (MATBG), such as superconductivity, correlated gapped and gapless phases, etc. The gapped phases are believed to be symmetry-breaking states described by mean-field theories, whereas gapless phases exhibit features beyond mean field. This work, combining poor man's scaling, numerical renormalization group, and dynamic mean-field theory, demonstrates that the gapless phases are the heavy Fermi liquid state with some symmetries broken and the others preserved. We adopt the recently proposed topological heavy fermion model for MATBG with effective local orbitals around AA-stacking regions and Dirac fermions surrounding them. At zero temperature and most non-integer fillings, the ground states are found to be heavy Fermi liquids and exhibit Kondo resonance peaks. The Kondo temperature $T_K$ is found at the order of 1meV. A higher temperature than $T_K$ will drive the system into a metallic LM phase where disordered LM's and a Fermi liquid coexist. At integer fillings $\pm1,\pm2$, $T_K$ is suppressed to zero or a value weaker than RKKY interaction, leading to Mott insulators or symmetry-breaking states. This theory offers a unified explanation for several experimental observations, such as zero-energy peaks and quantum-dot-like behaviors in STM, the Pomeranchuk effect, and the saw-tooth feature of inverse compressibility, etc. For future experimental verification, we predict that the Fermi surface in the gapless phase will shrink upon heating - as a characteristic of the heavy Fermi liquid. We also conjecture that the heavy Fermi liquid is the parent state of the observed unconventional superconductivity because the Kondo screening reduces the overwhelming Coulomb interaction (~60meV) to a rather small effective interaction (~1meV) comparable to possible weak attractive interactions.

cond-mat.str-el↗

arXiv2023

VASP2KP: kp models and Lande g-factors from ab initio calculations

The $k\cdot p$ method is significant in condensed matter physics for the compact and analytical Hamiltonian. In the presence of magnetic field, it is described by the effective Zeeman's coupling Hamiltonian with Landé $ g $-factors. Here, we develop an open-source package VASP2KP (including two parts: vasp2mat and mat2kp) to compute $k\cdot p$ parameters and Landé $g$-factors directly from the wavefunctions provided by the density functional theory (DFT) as implemented in Vienna ab initio Simulation Package (VASP). First, we develop a VASP patch vasp2mat to compute matrix representations of the generalized momentum operator $ \mathbf{\hatπ}=\mathbf{\hat{p}}+\frac{1}{2mc^2}\left(\mathbf{\hat{s}}\times\nabla V(\mathbf{r})\right) $, spin operator $\mathbf{\hat{s}}$, time reversal operator $\hat{T}$ and crystalline symmetry operators $\hat{R}$ on the DFT wavefunctions. Second, we develop a python code mat2kp to obtain the unitary transformation $U$ that rotates the degenerate DFT basis towards the standard basis, and then automatically compute the $k\cdot p$ parameters and $g$-factors. The theory and the methodology behind VASP2KP are described in detail. The matrix elements of the operators are derived comprehensively and computed correctly within the projector augmented wave method. We apply this package to some materials, e.g., Bi$_2$Se$_3$, Na$_3$Bi, Te, InAs and 1H-TMD monolayers. The obtained effective model's dispersions are in good agreement with the DFT data around the specific wave vector, and the $g$-factors are consistent with experimental data. The VASP2KP package is available at https://github.com/zjwang11/VASP2KP.

cond-mat.mtrl-sci↗

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↗

arXiv2022

Catalogue of topological phonon materials

Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also lead to rich and unconventional physics and the search of materials hosting topological phonons becomes a priority in the field. In electronic crystalline materials, a large part of the topological properties of Bloch states can be indicated by their symmetry eigenvalues in reciprocal space. This has been adapted to the high-throughput calculations of topological materials, and more than half of the stoichiometric materials on the databases are found to be topological insulators or semi-metals. Based on the existing phonon materials databases, here we have performed the first catalogue of topological phonon bands for more than ten thousand three-dimensional crystalline materials. Using topological quantum chemistry, we calculate the band representations, compatibility relations, and band topologies of each isolated set of phonon bands for the materials in the phonon databases. We have also calculated the real space invariants for all the topologically trivial bands and classified them as atomic and obstructed atomic bands. In particular, surface phonon modes (dispersion) are calculated on different cleavage planes for all the materials. Remarkably, we select more than one thousand "ideal" non-trivial phonon materials to fascinate the future experimental studies. All the data-sets obtained in the the high-throughput calculations are used to build a Topological Phonon Database.

cond-mat.mtrl-sci↗

arXiv2022

Hofstadter Topology with Real Space Invariants and Reentrant Projective Symmetries

Adding magnetic flux to a band structure breaks Bloch's theorem by realizing a projective representation of the translation group. The resulting Hofstadter spectrum encodes the non-perturbative response of the bands to flux. Depending on their topology, adding flux can enforce a bulk gap closing (a Hofstadter semimetal) or boundary state pumping (a Hofstadter topological insulator). In this work, we present a real-space classification of these Hofstadter phases. We give topological indices in terms of symmetry-protected Real Space Invariants (RSIs) which encode bulk and boundary responses of fragile topological states to flux. In fact, we find that the flux periodicity in tight-binding models causes the symmetries which are broken by the magnetic field to reenter at strong flux where they form projective point group representations. We completely classify the reentrant projective point groups and find that the Schur multipliers which define them are Arahanov-Bohm phases calculated along the bonds of the crystal. We find that a nontrivial Schur multiplier is enough to predict and protect the Hofstadter response with only zero-flux topology.

cond-mat.mes-hall↗

arXiv2022

Catalogue of Flat-Band Stoichiometric Materials

Topological electronic flatten bands near or at the Fermi level are a promising avenue towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to the engineered materials, such as moire systems. Here we present a catalogue of all the three-dimensional stoichiometric materials with flat bands around the Fermi level that exist in nature. We consider 55,206 materials from the Inorganic Crystal Structure Database catalogued using the Topological Quantum Chemistry website which provides their structural parameters, space group (SG), band structure, density of states and topological characterization. We combine several direct signatures and properties of band flatness to a high-throughput analysis of all crystal structures. In particular, we identify materials hosting line-graph or bipartite sublattices - either in two or three dimensions - likely leading to flat bands. From this trove of information, we create the Materials Flatband Database website, a powerful search engine for future theoretical and experimental studies. We use it to extract a curated list of 2,379 materials, with among them 345 promising candidates, potentially hosting flat bands whose charge centers are not strongly localized on the atomic sites. We showcase five representative materials: KAg[CN]2 in SG 163 $(P\bar{3}1c)$, Pb2Sb2O7 in SG 227 $(Fd\bar{3}m)$, Rb2CaH4 in SG 139 $(I4/mmm)$, Ca2NCl in SG 166 $(R\bar{3}m)$ and WO3 in SG 221 $(Pm\bar{3}m)$. We provide a theoretical explanation for the origin of their flat bands close to the Fermi energy using the $S$-matrix method introduced in a parallel work [Calugaru et al., Nature Physics 18, 185 (2022)].

cond-mat.str-el↗

arXiv2022

MATBG as Topological Heavy Fermion: I. Exact Mapping and Correlated Insulators

Magic-angle ($θ=1.05^\circ$) twisted bilayer graphene (MATBG) has shown two seemingly contradictory characters: the localization and quantum-dot-like behavior in STM experiments, and delocalization in transport experiments. We construct a model, which naturally captures the two aspects, from the Bistritzer-MacDonald (BM) model in a first principle spirit. A set of local flat-band orbitals ($f$) centered at the AA-stacking regions are responsible to the localization. A set of extended topological conduction bands ($c$), which are at small energetic separation from the local orbitals, are responsible to the delocalization and transport. The topological flat bands of the BM model appear as a result of the hybridization of $f$- and $c$-electrons. This model then provides a new perspective for the strong correlation physics, which is now described as strongly correlated $f$-electrons coupled to nearly free topological semimetallic $c$-electrons - we hence name our model as the topological heavy fermion model. Using this model, we obtain the U(4) and U(4)$\times$U(4) symmetries as well as the correlated insulator phases and their energies. Simple rules for the ground states and their Chern numbers are derived. Moreover, features such as the large dispersion of the charge $\pm1$ excitations and the minima of the charge gap at the $Γ_M$ point can now, for the first time, be understood both qualitatively and quantitatively in a simple physical picture. Our mapping opens the prospect of using heavy-fermion physics machinery to the superconducting physics of MATBG.

cond-mat.str-el↗

arXiv2022

Twisted bilayer graphene I. Matrix elements, approximations, perturbation theory and a $k\cdot p$ 2-Band model

We investigate the Twisted Bilayer Graphene (TBG) model to obtain an analytic understanding of its energetics and wavefunctions needed for many-body calculations. We provide an approximation scheme which first elucidates why the BM $K_M$-point centered calculation containing only $4$ plane-waves provides a good analytical value for the first magic angle. The approximation scheme also elucidates why most many-body matrix elements in the Coulomb Hamiltonian projected to the active bands can be neglected. By applying our approximation scheme at the first magic angle to a $Γ_M$-point centered model of 6 plane-waves, we analytically understand the small $Γ_M$-point gap between the active and passive bands in the isotropic limit $w_0=w_1$. Furthermore, we analytically calculate the group velocities of passive bands in the isotropic limit, and show that they are \emph{almost} doubly degenerate, while no symmetry forces them to be. Furthermore, away from $Γ_M$ and $K_M$ points, we provide an explicit analytical perturbative understanding as to why the TBG bands are flat at the first magic angle, despite it is defined only by vanishing $K_M$-point Dirac velocity. We derive analytically a connected "magic manifold" $w_1=2\sqrt{1+w_0^2}-\sqrt{2+3w_0^2}$, on which the bands remain extremely flat as $w_0$ is tuned between the isotropic ($w_0=w_1$) and chiral ($w_0=0$) limits. We analytically show why going away from the isotropic limit by making $w_0$ less (but not larger) than $w_1$ increases the $Γ_M$- point gap between active and passive bands. Finally, perturbatively, we provide an analytic $Γ_M$ point $k\cdot p$ $2$-band model that reproduces the TBG band structure and eigenstates in a certain $w_0,w_1$ parameter range. Further refinement of this model suggests a possible faithful $2$-band $Γ_M$ point $k\cdot p$ model in the full $w_0, w_1$ parameter range.

cond-mat.mes-hall↗

arXiv2022

Twisted bilayer graphene. II. Stable symmetry anomaly

We show that the entire continuous model of twisted bilayer graphene (TBG) (and not just the two active bands) with particle-hole symmetry is anomalous and hence incompatible with a lattice model. Previous works, e.g., [Phys. Rev. Lett. 123, 036401], [Phys. Rev. X 9, 021013], [Phys. Rev. B 99, 195455], and others [1-4] found that the two flat bands in TBG possess a fragile topology protected by the $C_{2z}T$ symmetry. [Phys. Rev. Lett. 123, 036401] also pointed out an approximate particle-hole symmetry ($\mathcal{P}$) in the continuous model of TBG. In this work, we numerically confirm that $\mathcal{P}$ is indeed a good approximation for TBG and show that the fragile topology of the two flat bands is enhanced to a $\mathcal{P}$-protected stable topology. This stable topology implies $4l+2$ ($l\in\mathbb{N}$) Dirac points between the middle two bands. The $\mathcal{P}$-protected stable topology is robust against arbitrary gap closings between the middle two bands the other bands. We further show that, remarkably, this $\mathcal{P}$-protected stable topology, as well as the corresponding $4l + 2$ Dirac points, cannot be realized in lattice models that preserve both $C_{2z}T$ and $\mathcal{P}$ symmetries. In other words, the continuous model of TBG is anomalous and cannot be realized on lattices. Two other topology related topics, with consequences for the interacting TBG problem, i.e., the choice of Chern band basis in the two flat bands and the perfect metal phase of TBG in the so-called second chiral limit, are also discussed.

cond-mat.mes-hall↗

arXiv2022

Twisted bilayer graphene III. Interacting Hamiltonian and exact symmetries

We derive the explicit Hamiltonian of twisted bilayer graphene (TBG) with Coulomb interaction projected into the flat bands, and study the symmetries of the Hamiltonian. First, we show that all projected TBG Hamiltonians can be written as Positive Semidefinite Hamiltonian, the first example of which was found in [PRL 122, 246401]. We then prove that the interacting TBG Hamiltonian exhibits an exact U(4) symmetry in the exactly flat band (nonchiral-flat) limit. We further define, besides a first chiral limit where the AA stacking hopping is zero, a new second chiral limit where the AB/BA stacking hopping is zero. In the first chiral-flat limit (or second chiral-flat limit) with exactly flat bands, the TBG is enhanced to have an exact U(4)$\times$U(4) symmetry, whose generators are different between the two chiral limits. While in the first chiral limit and in the non-chiral case these symmetries have been found in [PRX 10, 031034] for the $8$ lowest bands, we here prove that they are valid for projection into any $8 n_\text{max}$ particle-hole symmetric TBG bands, with $n_\text{max}>1$ being the practical case for small twist angles $<1^\circ$. Furthermore, in the first or second chiral-nonflat limit without flat bands, an exact U(4) symmetry still remains. We also elucidate the link between the U(4) symmetry presented here and the similar but different U(4) of [PRL 122, 246401]. Furthermore, we show that our projected Hamiltonian can be viewed as the normal-ordered Coulomb interaction plus a Hartree-Fock term from passive bands, and exhibits a many-body particle-hole symmetry which renders the physics symmetric around charge neutrality. We also provide an efficient parameterization of the interacting Hamiltonian. The existence of two chiral limits, with an enlarged symmetry suggests a possible duality of the model yet undiscovered.

cond-mat.str-el↗

arXiv2022

Twisted Bilayer Graphene IV. Exact Insulator Ground States and Phase Diagram

We derive the exact insulator ground states of the projected Hamiltonian of magic-angle twisted bilayer graphene (TBG) flat bands with Coulomb interactions in various limits, and study the perturbations away from these limits. We define the (first) chiral limit where the AA stacking hopping is zero, and a flat limit with exactly flat bands. In the chiral-flat limit, the TBG Hamiltonian has a U(4)$\times$U(4) symmetry, and we find that the exact ground states at integer filling $-4\le ν\le 4$ relative to charge neutrality are Chern insulators of Chern numbers $ν_C=4-|ν|,2-|ν|,\cdots,|ν|-4$, all of which are degenerate. This confirms recent experiments where Chern insulators are found to be competitive low-energy states of TBG. When the chiral-flat limit is reduced to the nonchiral-flat limit which has a U(4) symmetry, we find $ν=0,\pm2$ has exact ground states of Chern number $0$, while $ν=\pm1,\pm3$ has perturbative ground states of Chern number $ν_C=\pm1$, which are U(4) ferromagnetic. In the chiral-nonflat limit with a different U(4) symmetry, different Chern number states are degenerate up to second order perturbations. In the realistic nonchiral-nonflat case, we find that the perturbative insulator states with Chern number $ν_C=0$ ($0<|ν_C|<4-|ν|$) at integer fillings $ν$ are fully (partially) intervalley coherent, while the insulator states with Chern number $|ν_C|=4-|ν|$ are valley polarized. However, for $0<|ν_C|\le4-|ν|$, the fully intervalley coherent states are highly competitive (0.005meV/electron higher). At nonzero magnetic field $|B|>0$, a first-order phase transition for $ν=\pm1,\pm2$ from Chern number $ν_C=\text{sgn}(νB)(2-|ν|)$ to $ν_C=\text{sgn}(νB)(4-|ν|)$ is expected, which agrees with recent experimental observations. Lastly, the TBG Hamiltonian reduces into an extended Hubbard model in the stabilizer code limit.

cond-mat.str-el↗

arXiv2022

Twisted Bilayer Graphene V: Exact Analytic Many-Body Excitations in Twisted Bilayer Graphene Coulomb Hamiltonians: Charge Gap, Goldstone Modes and Absence of Cooper Pairing

We find exact analytic expressions for the energies and wavefunctions of the charged and neutral excitations above the exact ground states (at rational filling per unit cell) of projected Coulomb Hamiltonians in twisted bilayer graphene. Our exact expressions are valid for any form of the Coulomb interaction and any form of $AA$ and $AB/BA$ tunneling. The single charge excitation energy is a convolution of the Coulomb potential with a quantum geometric tensor of the TBG bands. The neutral excitations are (high-symmetry group) magnons, and their dispersion is analytically calculated in terms of the form factors of the active bands in TBG. The two-charge excitation energy and wavefunctions are also obtained, and a sufficient condition on the graphene eigenstates for obtaining a Cooper-pair from Coulomb interactions is obtained. For the actual TBG bands at the first magic angle, we can analytically show that the Cooper pair binding energy is zero in all such projected Coulomb models, implying that either phonons and/or non-zero kinetic energy are needed for superconductivity. Since the [Phys. Rev. Lett. 122, 246401] showed that the kinetic energy bounds on the superexchange energy are less $10^{-3}$ in Coulomb units, the phonon mechanism becomes then very likely. If nonetheless the superconductivity is due to kinetic terms which render the bands non-flat, one prediction of our theory is that the highest $T_c$ would not occur at the highest DOS.

cond-mat.str-el↗

arXiv2022

Twisted bilayer graphene.VI. An Exact Diagonalization Study of Twisted Bilayer Graphene at Non-Zero Integer Fillings

Using exact diagonalization, we study the projected Hamiltonian with Coulomb interaction in the 8 flat bands of first magic angle twisted bilayer graphene. Employing the U(4) (U(4)$\times$U(4)) symmetries in the nonchiral (chiral) flat band limit, we reduced the Hilbert space to an extent which allows for study around $ν=\pm 3,\pm2,\pm1$ fillings. In the first chiral limit $w_0/w_1=0$ where $w_0$ ($w_1$) is the $AA$ ($AB$) stacking hopping, we find that the ground-states at these fillings are extremely well-described by Slater determinants in a so-called Chern basis, and the exactly solvable charge $\pm1$ excitations found in [arXiv:2009.14200] are the lowest charge excitations up to system sizes $8\times8$ (for restricted Hilbert space) in the chiral-flat limit. We also find that the Flat Metric Condition (FMC) used in [arXiv:2009.11301,2009.11872,2009.12376,2009.13530,2009.14200] for obtaining a series of exact ground-states and excitations holds in a large parameter space. For $ν=-3$, the ground state is the spin and valley polarized Chern insulator with $ν_C=\pm1$ at $w_0/w_1\lesssim0.9$ (0.3) with (without) FMC. At $ν=-2$, we can only numerically access the valley polarized sector, and we find a spin ferromagnetic phase when $w_0/w_1\gtrsim0.5t$ where $t\in[0,1]$ is the factor of rescaling of the actual TBG bandwidth, and a spin singlet phase otherwise, confirming the perturbative calculation [arXiv:2009.13530]. The analytic FMC ground state is, however, predicted in the intervalley coherent sector which we cannot access [arXiv:2009.13530]. For $ν=-3$ with/without FMC, when $w_0/w_1$ is large, the finite-size gap $Δ$ to the neutral excitations vanishes, leading to phase transitions. Further analysis of the ground state momentum sectors at $ν=-3$ suggests a competition among (nematic) metal, momentum $M_M$ ($π$) stripe and $K_M$-CDW orders at large $w_0/w_1$.

cond-mat.str-el↗

arXiv2021

Three-Dimensional Real Space Invariants, Obstructed Atomic Insulators and A New Principle for Active Catalytic Sites

Topologically trivial insulators come in two kinds: atomic, where the Wannier charge centers (WCCs) are localized on the atoms, and obstructed atomic, where the WCCs are located away from the atoms. The latter, which can exhibit interesting surface states and possibly have much larger band gaps than the topological insulators, have so far not been classified in three-dimensional (3D) crystalline materials. In this paper, we developed the 3D real space invariants (RSIs) for the 1651 Shubnikov space groups with the spin-orbit coupling and provide the full classification of 3D obstructed atomic insulators (OAIs) by the RSIs. We then apply the theory to the entire database of materials on the Topological Quantum Chemistry website and Topological Magnetic Materials website, obtaining all the OAIs so far existing in nature. We find that, out of the 34013 paramagnetic and 296 magnetic topologically trivial insulators, there are 3383 paramagnetic and 30 magnetic OAIs. All of them present a filling anomaly under certain open-boundary conditions and exhibit obstructed surface states (OSSs). We further refine the atomic insulator concept to obtain the orbital-selected OAIs (OOAIs), where the WCC of the system is located at a Wyckoff position occupied by an atom but forms a symmetric representation that does not belong to the outer-shell electrons of the given atom. In such a way, we obtain a further 121 OOAIs. Furthermore, we analyze the catalytic properties of one of the OAIs in a "proof of principle" experiment. By using the single crystal of 2H-MoS2 as a hydrogen evolution catalyst, we directly prove that the catalytic activities arise from the surfaces with OSSs. Additional potential applications of the 3D RSIs and OAIs in, for example, electrochemistry, asymmetric catalysis, superconductivity, and Josephson diode will be discussed.

cond-mat.mtrl-sci↗

arXiv2021

Dynamical Symmetry Indicators for Floquet Crystals

Various exotic topological phases of Floquet systems have been shown to arise from crystalline symmetries. Yet, a general theory for Floquet topology that is applicable to all crystalline symmetry groups is still in need. In this work, we propose such a theory for (effectively) non-interacting Floquet crystals. We first introduce quotient winding data to classify the dynamics of the Floquet crystals with equivalent symmetry data, and then construct dynamical symmetry indicators (DSIs) to sufficiently indicate the "inherently dynamical" Floquet crystals. The DSI and quotient winding data, as well as the symmetry data, are all computationally efficient since they only involve a small number of Bloch momenta. We demonstrate the high efficiency by computing all elementary DSI sets for all spinless and spinful plane groups using the mathematical theory of monoid, and find a large number of different nontrivial classifications, which contain both first-order and higher-order 2+1D anomalous Floquet topological phases. Using the framework, we further find a new 3+1D anomalous Floquet second-order topological insulator (AFSOTI) phase with anomalous chiral hinge modes.

cond-mat.mes-hall↗

arXiv2021

Efficient Method for Prediction of Meta-stable/Ground Multipolar Ordered States and its Application in Monolayer $α$-\ce{RuX3} (X=Cl,I)

Exotic high-rank multipolar order parameters have been found to be unexpectedly active in more and more correlated materials in recent years. Such multipoles are usually dubbed as "Hidden Orders" since they are insensitive to common experimental probes. Theoretically, it is also difficult to predict multipolar orders via \textit{ab initio} calculations in real materials. Here, we present an efficient method to predict possible multipoles in materials based on linear response theory under random phase approximation. Using this method, we successfully predict two pure meta-stable magnetic octupolar states in monolayer $α$-\ce{RuCl3}, which is confirmed by self-consistent unrestricted Hartree-Fock calculations. We then demonstrate that these octupolar states can be stabilized in monolayer $α$-\ce{RuI3}, one of which becomes the octupolar ground state. Furthermore, we also predict a fingerprint of orthogonal magnetization pattern produced by the octupole moment, which can be easily detected by experiment. The method and the example presented in this work serve as a guidance for searching multipolar order parameters in other correlated materials.

cond-mat.str-el↗

arXiv2021

Higher-Order Topological Superconductivity in Twisted Bilayer Graphene

We show that introducing spin-singlet or spin-triplet superconductivity into twisted bilayer graphene induces higher-order topological superconductivity. $C_{2z}T$-protected corner states of Majorana Kramers pairs appear at the boundary between domains with opposite signs of pairing, and zero modes materialize in Abrikosov vortices. The topology of the superconducting phase originates from the anomaly [1] -- the absence of a lattice support -- of the single-valley band structure of twisted bilayer graphene, which is protected by $C_{2z}T$ and the particle-hole symmetry $\cal P$. We prove that any pairing (spin-singlet or spin-triplet) term preserving valley-U(1), spin-SU(2), time-reversal, $C_{2z}T$, and $\cal P$ must drive the system into a higher-order topological superconductor phase. Here spin-SU(2) is the global spin-SU(2) for the singlet pairing and a combination of two SU(2)'s in the two valleys for the triplet pairing. Using a Dirac Hamiltonian, we demonstrate the existence of corner modes and confirm this with numerical calculations. These corner states are stable even if the approximate particle-hole symmetry $\cal P$ is weakly broken, which is true in experimental setups. Finally, we suggest an experiment to detect the topological superconductivity: by observing the fractional Josephson effect in a TBG-TSC Josephson system.

cond-mat.supr-con↗