Abstract
An explicit topology optimization-based design paradigm is proposed for the design of photonic topological crystalline insulators (TCIs). To strictly guarantee the topological property, rational engineering of symmetry-indicators is carried out by mathematical programming, which simultaneously maximizes the width of nontrivial topological band gaps and achieves the desired quantized bulk polarization. Our approach is successfully applied to design photonic TCIs with time-reversal symmetry in two-dimensional point groups, higher-order magnetic TCIs, and higher-order photonic TCIs. This methodology paves the way for inverse design of optimized photonic/phononic, multiphysics, and multifunctional three-dimensional TCIs.
1 Introduction
Topological insulators (TIs), as a new class of materials, have a unique ability to protect energy propagation against various defects, and thus have a great potential in applications of different fields [1–3]. From theoretical aspects, it has been well-recognized that symmetry is highly related to the topological property of TIs. Specifically, Fu et al. first proposed eigenvalues of parity (the primitive form of symmetry-indicators [SIs]) to classify nontrivial TIs from ordinary materials with inversion symmetry [4]. Later on, Schnyder et al. generalized this classification method by incorporating more intrinsic symmetries, such as the time-reversal symmetry (TRS) [5].
In 2011, Fu proposed a new type of TIs – topological crystalline insulators (TCIs), whose topological property can be selectively protected by the crystallographic symmetry of lattice [6]. The rich variety of crystalline symmetries in solids provides an enormous potential to realize TCIs. Later on, Fang et al. and Benalcazar et al. simplified the formulation of bulk polarization and further efficiently identified a number of nontrivial TCIs by using eigenvalues of crystallographic point group operators [7, 8] (i.e., the generalized SIs from the well-known parity index in [4]). Notably, only eigenvalues of symmetry operation at the high-symmetry momenta are necessary for the SIs-based classification scheme, which has been successfully applied for the whole 230 space groups [9, 10], the whole 1651 magnetic space groups [11], and recently identified thousands of new TIs, TCIs, and semimetals [12, 13].
Following the development of TIs in the Fermion system, next, the TIs in the photonic and phononic systems attracted much attention as well [14–22]. To circumvent the computational burden of repeatedly calculating topological invariants such as Chern number, alternative inverse design methodologies have been proposed for photonic and phononic TIs. For instance, the topologically protected propagation path or the desired band structures of spin-Hall and higher-order topological insulators (HOTIs) are designed by structural topology optimization [23–29]. By realizing the band inversion phenomena and maximizing the working bandwidth of topological edge state, a pair of optimized acoustic valley-Hall insulators, and more recently photonic/phononic valley/spin-Hall TIs were obtained [30, 31]. Nevertheless, most of the above works take a post-procedure to verify the topological invariant of optimized designs, nor constraining the topological invariant during the optimization process. Therefore, it is still a challenge to guarantee the topological property of intermediate designs. At this circumstance, it would be interesting and instructive to rationally design photonic and phononic TIs with certain topological properties based on the efficient calculation of topological invariant by taking the advantages of SIs [7, 13].
In this work, we propose a systematic inverse design method for the two-dimensional (2D) spinless TCIs through engineering the SIs, and then generalize it for HOTIs. First, a brief introduction to SIs and a general mathematical formulation for obtaining TCIs in 2D point groups are proposed. Then the validity of the design paradigm is demonstrated by the rational design of photonic TCIs with TRS, HOTI with magnetic material, and multiphysics HOTI.
2 Identification of nontrivial TCIs using SIs
Topological invariants, e.g., the Chern number, which corresponds to the integration of Berry curvature in the whole Brillouin zone, are the essential factors to identify nontrivial TIs from ordinary materials. As refer to works [4, 7], the Chern number can also be determined by the inversion eigenvalues at high-symmetry points (i.e., the SIs). Particularly, in the present work, such as TCIs with TRS, the Chern number always vanishes, and the relation between the Chern number and SIs becomes a trivial identity. At this circumstance, some new topological invariants, e.g., the bulk polarization, are desired [7, 8]. According to Fang’s work [7], in 2D case, the bulk polarization is effective for TCIs and it is defined as
with a i=1,2 denoting the lattice vectors, and its components are
where k
j=1,2 are the components of wave vector and
b
j=1,2 are the reciprocal lattice vectors, and the Berry connection
For the mth band, define the corresponding SIs as the eigenvalues ξ
m
of the symmetry operator
The relations between
3 SI-based optimization formulations of TCIs
3.1 Description of lattice using explicit topology optimization method
In the photonic and phononic systems, properties of lattice can be artificially modulated by designing the material distribution inside, for instance, using structural topology optimization. In the Moving Morphable Components (MMC) method [32, 33], the target material distribution is obtained by optimizing the locations, shapes and sizes of a set of components. For lattices with specific symmetries, as shown in Figure 1, the design variables only contain the geometry parameters of the components in the reduced lattice as

An illustration of a photonic or phononic lattice described by the MMC method. (a) A C 3-symmetric hexagonal lattice described by two components (the reduced lattice is boxed in red-dashed lines), (b) geometry parameters for the adopted component.
3.2 Mathematical formulation
Based on the SI-aided calculation of bulk polarization and the explicit geometry description of lattices, an optimization formulation for the nontrivial phononic or photonic TCIs with maximized width of bandgap is proposed:
where
D
is the design variable of lattice described by the MMC method; the objective function is the width of mth bandgap with
4 Applications
4.1 Inverse design of optimized photonic TCIs
In general, to guarantee the nontrivial property of the TCIs, for diamond lattice with C
2v-symmetry, the constraint function
while for the rest symmetry cases in Table 1 (For the case of n = 3, 4, Eq. (5) is also applicable), the above function could be[1]
Setting the base medium as Vacuum (colored in green,

The optimized rectangular lattice with C
2-symmetry. (a) The unit cell and its band structure. The inserted diagrams are the eigenstates at high-symmetry momenta, and markers “±1” displayed their parities; (b) the phase diagram
Furthermore, nontrivial TCIs with other symmetries in Table 1 are also successfully obtained based on the proposed optimization formulation, as refer to Appendix A. As revealed, a common feature of those nontrivial TCIs is that the scattering medium is mainly located at lattice’s corners or boundaries, not its center. This is determined by the constraint of nontrivial bulk polarization.
4.2 Inverse design of optimized higher-order topological gyromagnetic insulators
For the HOTIs, in 2D case, the novel feature is the topological corner state, which could be produced by polarization vectors with both nonzero components [34]. Consequently, the HOTIs could be obtained in the proposed design paradigm with constraint Eq. (5), such as the optimized C
nv-symmetric gyromagnetic HOTIs. For example, we set the base medium as Vacuum (
The optimized square C 4v-symmetric gyromagnetic HOTI with bulk polarization of (1/2, 1/2) and the 1-st bandgap of about 0.300–0.430 is shown in Figure 3(a). In Figure 3(b), the corresponding supercell displayed 4 corner states in its bulk gap (i.e., the red-triangle points) and they are all highly localized at corners, which have a Q-factor of about 477,000 illustrated in Figure 3(c) and the mode volume is less than 0.051A 2. After a perturbation along its edges, the corner states still robustly locate in the bulk gap and keep localized energy, as shown in Figure 3(d) and Appendix B. This verifies the topological properties of the proposed gyromagnetic HOTI.

The optimized C 4v-symmetric gyromagnetic HOTI. (a) The unit cell and its band structure. The inserted diagrams and markers “±1” displayed their parities at high-symmetry momenta; (b) the supercell’s spectrum and highly localized corner states with truncation, where the inserted red-triangle points reveal the corner states; (c) the spectrum of the stored energy of the corner states with the inserted diagrams illustrating the full-wave simulation result at the mid-frequency; (d) the spectrum and corner states of supercell after the perturbation about the cavity, denoted as a white semi-circle with radius 20%A.
4.3 Inverse design of higher-order topological photonic insulators
The proposed design paradigm can also be applied to the topological multiphysics system, such as photonic HOTIs which are simultaneous nontrivial as photonic and phononic materials. In order to preserve both highly localized corner states of photonics and phononics, the widths of nontrivial band gaps for both systems are maximized. The mathematical formulation for the photonic HOTIs with TRS is upgraded as:
Here, E z is the z-component of the electric field in the TM system; p is the pressure field in the acoustic system. The superscripts “TM” and “Ac” identify the parameters in photonics and phononics, respectively.
Setting the base medium as Air (colored in green,

The optimized C 3-symmetric photonic HOTI. (a) and (b) The unit cell and the photonic and phononic band structures with SIs illustrated by the inserted eigenstates; (c) and (d) the photonic and phononic spectrum and highly localized corner states with truncation. The inserted eigenstates illustrate their energy field of corner states. All free boundaries (the red dash-dot lines) for TM/acoustic wave are set as PEC/Sound hHard bBoundary (SHB) by default in this paper.
5 Summary
By taking the advantage of SIs in the efficient calculation of quantized bulk polarizations, an explicit structural topology optimization-based design framework is proposed for photonic and phononic TCIs with maximized width of nontrivial band gaps. The universality and effectiveness of the proposed design paradigm are verified from different levels: (1) the first-order photonic TCIs with TRS among the 2D point groups; (2) the higher-order TCIs in magnetics, i.e., the gyromagnetic HOTIs; (3) the photonic HOTIs as a representative of multi-functional multiphysics TIs. Besides the rationality of mathematical programming about SIs successfully engineered the topological nontrivial phases, the optimized performances, such as the selective topological boundary states and a high Q-factor, are also significant in practical applications of topological devices. More interestingly, the proposed inverse design method could also be extended for three-dimensional topological materials and compatible with machine learning techniques [37, 38].
Funding source: Dalian Talent Innovation Program
Award Identifier / Grant number: 2020RQ099
Funding source: Doctoral Scientific Research Foundation of Liaoning Province
Award Identifier / Grant number: 2021-BS-063
Funding source: National Natural Science Foundation of China
Award Identifier / Grant number: 11732004
Award Identifier / Grant number: 11821202
Award Identifier / Grant number: 11872141
Award Identifier / Grant number: 11922204
Award Identifier / Grant number: 12002073
Award Identifier / Grant number: 12002077
Funding source: Liaoning Revitalization Talents Program
Award Identifier / Grant number: XLYC1907119
Funding source: National Key Research and Development Plan
Award Identifier / Grant number: 2016YFB0201601
Award Identifier / Grant number: 2020YFB1709401
Funding source: Fundamental Research Funds for the Central Universities
Award Identifier / Grant number: DUT20RC(3)020; DUT21RC(3)076
Funding source: Higher Education Discipline Innovation Project
Award Identifier / Grant number: B14013
-
Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
-
Research funding: This work is supported by the National Natural Science Foundation (11821202, 11732004, 12002073, 12002077, 11922204, 11872141), the National Key Research and Development Plan (2020YFB1709401), the Fundamental Research Funds for the Central Universities (DUT20RC(3)020, DUT21RC(3)076), Dalian Talent Innovation Program (2020RQ099), Liaoning Revitalization Talents Program (XLYC1907119), Doctoral Scientific Research Foundation of Liaoning Province (2021-BS-063) and 111 Project (B14013).
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
Appendix A: Optimal design of TCIs with TRS in the 2D point groups
Distributing one MMC in the reduced lattices belonging to the 2D point groups in Table 1, mathematical programming Eq. (4) for the 1-st band gap is solved individually using Genetic Algorithm (GA) in MATLAB and COMSOL, following the flowchart in Figure A1. Incorporating the SI-related constraint Eq. (5) for diamond lattices with C 2v-symmetry and Eq. (6) for the rest cases), the nontrivial TCIs with the considered symmetries and their bulk polarizations are presented in Table A1. The parameters adopted in GA are the population size of 50, the crossover fraction of 0.9, the migration fraction of 0.3, the elite count of 3, the stall generation limit of 15, and the fitness function tolerance of 10−5. Some representative iteration histories of the design process are illustrated in Figure A2.

The flowchart for topology optimization of TCIs.

Iteration histories of the optimized diamond TCI with C 2-symmetry and the optimized C 3v-symmetric hexagonal TCI.
Appendix B: Adjustment of truncation for supercell’s interface
As referred to in works [18–20], the quantized bulk polarization vector (P 1, P 2) is also called as the Wannier center. Any mismatch between the lattice’s center and the Wannier center has a direct influence on the edge states and corner states. Specifically, this Wannier-type HOTI requires its supercell’s edge should cut through the Wannier centers, otherwise the corner state is invisible. In comparison to this Wannier-type HOTI, the TCIs, topologically protected by their crystalline symmetries, are robust to external perturbation from the translation or rotation of boundaries [18, 34]. This implies it is not necessary for the supercell-boundary exactly cross the Wannier centers. Therefore, an additional adjustment of the edges of a supercell, i.e., a truncation T = (T 1, T 2) as illustrated in Figure B1(a)–(c), is also introduced for producing more localized topological edge states and corner states. Figure B1(d) also makes a visible illustration for the corner states’ topological properties in the perturbation of defects within the 2nd example.

The effects of different truncations on supercell’s projective band. For example 1, (a) the supercell’s ΓX projective band under the truncation T = (0, T 2), where the edge states are denoted as red-triangle points and the insert diagram is the illustration of the truncation treatment T = (T 1, T 2); (b) the supercell’s ΓY projective band under the truncation T = (T 1, 0). For example 2, (c) the supercell’s spectrum under the truncation T = T 1 = T 2 and (d) the evolution of corner states with respect to vacuum defects (circle defects with radio radius r in four boundaries). Here, the corner states are denoted as red-triangle points.
It should be pointed out that, the truncation is only applied to the edges of the supercell composed of the optimized lattice with maximized width of the nontrivial bandgap. This adjustment could be treated as a kind of defect, and it would not sacrifice the topological property of obtained TCIs.
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