Effective Low-energy Hamiltonian Research Articles

Dome structure in pressure dependence of superconducting transition temperature for HgBa2Ca2Cu3O8 : Studies by ab initio low-energy effective Hamiltonian

The superconducting (SC) cuprate HgBa2Ca2Cu3O8 (Hg1223) has the highest SC transition temperature Tc among cuprates at ambient pressure Pamb, namely, Tcopt≃138 K experimentally at the optimal hole doping concentration. Tcopt further increases under pressure P and reaches 164 K at optimal pressure Popt≃30 GPa, then Tcopt decreases with increasing P>Popt generating a dome structure [Gao , ]. This nontrivial and nonmonotonic P dependence of Tcopt calls for a theoretical understanding and mechanism. To answer this open question, we consider the low-energy effective Hamiltonian (LEH) for the antibonding (AB) Cu3dx2−y2/O2pσ band derived generally for the cuprates. In the AB LEH for cuprates with Nℓ≤2 laminated CuO2 planes between block layers, it was proposed that Tcopt is determined by a universal scaling Tcopt≃0.16|t1|FSC [Schmid , ], where t1 is the nearest-neighbor hopping, and the SC order parameter at optimal hole doping FSC mainly depends on the ratio u=U/|t1| where U is the onsite effective Coulomb repulsion: The u dependence of FSC has a peak at uopt≃8.5 and a steep decrease with decreasing u in the region u<uopt irrespective of materials dependent on other parameters. In this paper, we show that |t1| increases with P, whereas u decreases with P in the Hamiltonian of Hg1223. Based on these facts, we show that the domelike P dependence of Tcopt can emerge at least qualitatively if we assume Hg1223 with Nℓ=3 follows the same universal scaling for Tcopt, and Hg1223 is located at the slightly strong coupling region u≳uopt at Pamb and u≃uopt at Popt by taking account of expected corrections to our calculation. The consequence of these assumptions is the following: With increasing P within the range P<Popt, the increase in Tcopt is accounted for by the increase in |t1|, whereas FSC is insensitive to the decrease in u around ≃uopt and hence to P as well. At P>Popt, the decrease in Tcopt is accounted for by the decrease in u below uopt, which causes a rapid decrease in FSC dominating over the increase in |t1|. We further argue the appropriateness of these assumptions based on the insight from studies on other cuprate compounds in the literature. In addition, we discuss the dependencies of u and |t1| on each crystal parameter (CP), which provides hints for design of even higher Tcopt materials. Published by the American Physical Society 2024

Topological nano-switches in higher-order topological insulators

We consider multi-terminal transport through a flake of rectangular shape of a two-dimensional topological insulator in the presence of an in-plane magnetic field. This system has been shown to be a second-order topological insulator, thus exhibiting corner states at its boundaries. The position of the corner states and their decay length can be controlled by the direction of the magnetic field. In the leads we assume that the magnetic field is absent and therefore we have helical one-dimensional propagating states characteristic of the spin-Hall effect. Using a low-energy effective Hamiltonian we show analytically that, in a two-terminal setup, transport can be turned on and off by a rotation of the in-plane magnetic field. Similarly, in a three terminal configuration, the in-plane magnetic field can be used to turn on and off the transmission between neighbouring contacts, thus realising a directional switch. Analytical calculations are supplemented by a numerical finite-difference method. For small values of the Fermi energy and field strength, the analytical results agree exceptionally well with the numerics. The effect of disorder is also addressed in the numerical approach. We find that the switching functionality is remarkably robust to the presence of strong disorder stemming from the topological nature of the states contributing to the electron transport.

DFT2kp: Effective kp models from ab-initio data

The k\cdot pk⋅p method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator \pi= p+ p_{SOC}π=p+pSOC (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of k\cdot pk⋅p effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation UU that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a “hands-on” example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

Codebase release 0.0 for DFT2kp

The k\cdot pk⋅p method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator \pi= p+ p_{SOC}π=p+pSOC (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of k\cdot pk⋅p effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation UU that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a “hands-on” example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

Update of [formula omitted]: Newly added functions and methods in versions 2 and 3

HΦ [aitch-phi] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we present the newly added functions and the implemented methods in vers. 2 and 3. In ver. 2, we implement spectrum calculations by the shifted Krylov method, and low-energy excited state calculations by the locally optimal block preconditioned conjugate gradient (LOBPCG) method. In ver. 3, we implement the full diagonalization method using ScaLAPACK and GPGPU computing via MAGMA. We also implement a real-time evolution method and the canonical thermal pure quantum (cTPQ) state method for finite-temperature calculations. The Wannier90 format for specifying the Hamiltonians is also implemented. Using the Wannier90 format, it is possible to perform the calculations for the abinitio low-energy effective Hamiltonians of solids obtained by the open-source software RESPACK. We also update Standard mode—simplified input format in HΦ—to use these functions and methods. We explain the basics of the implemented methods and how to use them. Program summaryProgram Title:HΦ [aitch-phi]CPC Library link to program files:https://doi.org/10.17632/vnfthtyctm.2Developer's repository link:https://github.com/issp-center-dev/HPhiLicensing provisions: GPLv3Programming language: C, FortranJournal reference of previous version: Comput. Phys. Commun. 217 (2017) 180–192Does the new version supersede the previous version?: Yes. The latest version has compatibility with the old versions. Although most functions are available in newer versions, some redundant/unnecessary functions were abolished in newer versions.Reasons for the new version: Implementation of new functions and methods, development of utilities, and bug fixes.Summary of revisions: We added new functions to obtain excited spectrum, low-energy excited states, and time-dependent physical quantities. We also implemented the full diagonalization method by using MAGMA on GPGPUs and finite-temperature simulations by using the canonical thermal pure quantum state method. In addition, we developed utilities for connection with RESPACK and a submodule for a generator of input files.Nature of problem: Physical properties in quantum lattice models with finite system sizesSolution method: In HΦ, we implemented several numerical methods such as the Lanczos method, the full diagonalization method, the locally optimal block preconditioned conjugate gradient (LOBPCG) method, the real-time evolution method based on the Taylor expansion, the shifted Krylov method, and the microcanonical/canonical thermal pure quantum state method.

Ground-state phase diagram, symmetries, excitation spectra and finite-frequency scaling of the two-mode quantum Rabi model

We investigate the two-mode quantum Rabi model (QRM) describing the interaction between a two-level atom and a two-mode cavity field. The quantum phase transitions are found when the ratio η of transition frequency of atom to frequency of cavity field approaches infinity. We apply the Schrieffer–Wolff (SW) transformation to derive the low-energy effective Hamiltonian of the two-mode QRM, thus yielding the critical point and rich phase diagram of quantum phase transitions. The phase diagram consists of four regions: a normal phase, an electric superradiant phase, a magnetic superradiant phase and an electromagnetic superradiant phase. The quantum phase transition between the normal phase and the electric (magnetic) superradiant phase is of second order and associates with the breaking of the discrete Z 2 symmetry. On the other hand, the phase transition between the electric superradiant phase and the magnetic superradiant phase is of first order and relates to the breaking of the continuous U(1) symmetry. Several important physical quantities, for example the excitation energy and average photon number in the four phases, are derived. We find that the excitation spectra exhibit the Nambu–Goldstone mode. We calculate analytically the higher-order correction and finite-frequency exponents of relevant quantities. To confirm the validity of the low-energy effective Hamiltonians analytically derived by us, the finite-frequency scaling relation of the averaged photon numbers is calculated by numerically diagonalizing the two-mode quantum Rabi Hamiltonian.

Interface tool from Wannier90 to RESPACK: wan2respack

We develop the interface tool wan2respack, which connects RESPACK (software that derives the low-energy effective Hamiltonians of solids) with Wannier90 (software that constructs Wannier functions). wan2respack converts the Wannier functions obtained by Wannier90 into those used in RESPACK, which is then used to derive the low-energy effective Hamiltonians of solids. In this paper, we explain the basic usage of wan2respack and show its application to standard compounds of correlated materials, namely, the correlated metal SrVO3 and the high-Tc superconductor La2CuO4. Furthermore, we compare the low-energy effective Hamiltonians of these compounds using Wannier functions obtained by Wannier90 and those obtained by RESPACK. We confirm that both types of Wannier functions give the same Hamiltonians. This benchmark comparison demonstrates that wan2respack correctly converts Wannier functions in the Wannier90 format into those in the RESPACK format. Program summaryProgram title:wan2respackCPC Library link to program files:https://doi.org/10.17632/6zfj2dkv5b.1Licensing provisions: GNU General Public License version 3Programming language:Fortran and python3External routines/libraries:Quantum ESPRESSO (version 6.6), Wannier90 (version 3.0.0), RESPACK (version 20200113), tomli.Nature of problem: Using RESPACK, one can derive low-energy effective Hamiltonians of solids from maximally localized Wannier functions. However, due to the differences in the representation of Wannier functions, the Wannier functions obtained by Wannier90 cannot be directly used in RESPACK.Solution method:wan2respack converts the Wannier functions in the Wannier90 format into those in the RESPACK format. Using the converted Wannier functions, one can derive the low-energy effective Hamiltonians using RESPACK.

Superconductivity, Charge Density Wave, and Supersolidity in Flat Bands with a Tunable Quantum Metric.

Predicting the fate of an interacting system in the limit where the electronic bandwidth is quenched is often highly nontrivial. The complex interplay between interactions and quantum fluctuations driven by the band geometry can drive competition between various ground states, such as charge density wave order and superconductivity. In this work, we study an electronic model of topologically trivial flat bands with a continuously tunable Fubini-Study metric in the presence of on-site attraction and nearest-neighbor repulsion, using numerically exact quantum MonteCarlo simulations. By varying the electron filling and the minimal spatial extent of the localized flat-band Wannier wave functions, we obtain a number of intertwined orders. These include a phase with coexisting charge density wave order and superconductivity, i.e., a supersolid. In spite of the nonperturbative nature of the problem, we identify an analytically tractable limit associated with a "small" spatial extent of the Wannier functions and derive a low-energy effective Hamiltonian that can well describe our numerical results. We also provide unambiguous evidence for the violation of any putative lower bound on the zero-temperature superfluid stiffness in geometrically nontrivial flat bands.

Disorder-induced anomalous Hall effect in type-I Weyl metals: Connection between the Kubo-Streda formula in the spin and chiral basis

We study the anomalous Hall effect (AHE) in tilted Weyl metals with weak Gaussian disorder under the Kubo-Streda formalism in this work. To separate the three different contributions, namely the intrinsic, side jump and skew scattering contribution, it is usually considered necessary to go to the eigenstate (chiral) basis of the Kubo-Streda formula. However, it is more straight-forward to compute the total Hall current in the spin basis. For the reason, we develop a systematic and transparent scheme to separate the three different contributions in the spin basis for relativistic systems by building a one-to-one correspondence between the Feynman diagrams of the different mechanisms in the chiral basis and the products of the symmetric and anti-symmetric part of the polarization operator in the spin basis. We obtain the three contributions of the AHE in tilted Weyl metals by this scheme and found that the side jump contribution exceeds both the intrinsic and skew scattering contribution for the low-energy effective Hamiltonian. We compared the anomalous Hall current obtained from our scheme with the results from the semi-classical Boltzmann equation approach under the relaxation time approximation and found that the results from the two approaches agree with each other in the leading order of the tilting velocity.

Two-band description of the strong ‘spin’-orbit coupled one-dimensional hole gas in a cylindrical Ge nanowire

The low-energy effective Hamiltonian of the strong ‘spin’-orbit coupled one-dimensional hole gas in a cylindrical Ge nanowire in the presence of a strong magnetic field is studied both numerically and analytically. Basing on the Luttinger–Kohn Hamiltonian in the spherical approximation, we show this strong ‘spin’-orbit coupled one-dimensional hole gas can be accurately described by an effective two-band Hamiltonian , as long as the magnetic field is purely longitudinal or purely transverse. The explicit magnetic field dependent expressions of the ‘spin’-orbit coupling and the effective g-factor are given. When the magnetic field is applied in an arbitrary direction, the two-band Hamiltonian description is still a good approximation.

Gap opening mechanism for correlated Dirac electrons in organic compounds α−(BEDT−TTF)2I3 and α−(BEDT−TSeF)2I3

To determine how electron correlations open a gap in two-dimensional massless Dirac electrons in the organic compounds $\alpha$-(BEDT-TTF)$_2$I$_3$ [$\alpha$-(ET)$_2$I$_3$] and $\alpha$-(BEDT-TSeF)$_2$I$_3$ [$\alpha$-(BETS)$_2$I$_3$], we derive and analyze $ab$ $initio$ low-energy effective Hamiltonians for these two compounds. We find that the horizontal stripe charge ordering opens a gap in the massless Dirac electrons in $\alpha$-(ET)$_2$I$_3$, while an insulating phase without explicit symmetry breaking appears in $\alpha$-(BETS)$_2$I$_3$. We clarify that the combination of the anisotropic transfer integrals and the electron correlations induces a dimensional reduction in the spin correlations, i.e., one-dimensional spin correlations develop in $\alpha$-(BETS)$_2$I$_3$. We show that the one-dimensional spin correlations open a gap in the massless Dirac electrons. Our finding paves the way for opening gaps for massless Dirac electrons using strong electronic correlations.

Ab initio low-energy effective Hamiltonians for the high-temperature superconducting cuprates Bi2Sr2CuO6, Bi2Sr2CaCu2O8, HgBa2CuO4, and CaCuO2

We derive $ab$ $initio$ low-energy effective Hamiltonians (LEH) for high-temperature superconducting (SC) copper oxides Bi$_2$Sr$_2$CuO$_6$ (Bi2201, $N_{\ell}=1$, $T_c^{\rm exp} \sim 10$ K), Bi$_2$Sr$_2$CaCu$_2$O$_8$ (Bi2212, $N_{\ell}=2$, $T_c^{\rm exp} \sim 84$ K), HgBa$_2$CuO$_4$ (Hg1201, $N_{\ell}=1$, $T_c^{\rm exp} \sim 90$ K) and CaCuO$_2$ (Ca11, $N_{\ell}=\infty$, $T_c^{\rm exp} \sim 110$ K), with different experimental optimal SC transition temperature $T_c^{\rm exp}$ and number $N_{\ell}$ of laminated CuO$_2$ planes between the two neighboring block layers. We apply the latest methodology of the multiscale $ab$ $initio$ scheme for correlated electron systems (MACE), and focus on the LEH consisting of one antibonding (AB) Cu$3d_{x^2-y^2}$/O$2p_{\sigma}$ orbital centered on each Cu atom. We discuss prominent features of this LEH: (1) The ratio $U/|t_1|$ between the onsite effective Coulomb repulsion (ECR) $U$ and amplitude of nearest neighbour hopping $t_1$ increases with $T^{\rm exp}_c$ and $N_{\ell}$, consistently with the expected increase in $d$-wave SC correlation function $P_{dd}$ with $U/|t_1|$. One possible cause of the increase of $U/|t_1|$ is the replacement of apical O atoms by Cu atoms from neighbouring CuO$_2$ planes when $N_{\ell}$ increases. Furthermore, we show that the increase in distance between Cu and apical O atoms decreases the effective screening (ES) by electrons outside of the LEH and increases $U/|t_1|$. (2) For Hg1201 and Ca11, we show that $U/|t_1|$ decreases when hole doping per AB orbital $\delta$ increases, which may partly account for the disappearance of SC when $\delta$ exceeds the optimal value in experiment. (3) For $N_{\ell} \geq 2$, off-site inter-CuO$_2$ plane ECR is comparable to off-site intra-CuO$_2$ plane ECR. We discuss contributions of inter-CuO$_2$ plane ECR to both $P_{dd}$ and the stability of the SC state.

Effective Low-Energy Hamiltonians and Unconventional Landau-Level Spectrum of Monolayer C3N.

We derive low-energy effective k·p Hamiltonians for monolayer C3N at the Γ and M points of the Brillouin zone, where the band edge in the conduction and valence band can be found. Our analysis of the electronic band symmetries helps to better understand several results of recent ab initio calculations for the optical properties of this material. We also calculate the Landau-level spectrum. We find that the Landau-level spectrum in the degenerate conduction bands at the Γ point acquires properties that are reminiscent of the corresponding results in bilayer graphene, but there are important differences as well. Moreover, because of the heavy effective mass, n-doped samples may host interesting electron-electron interaction effects.

Josephson junctions of two-dimensional time-reversal invariant superconductors: Signatures of the topological phase

We determine the current-phase relation (CPR) of two-terminal configurations of Josephson junctions containing two-dimensional (2D) time-reversal invariant topological superconductors (TRITOPS), including TRITOPS-TRITOPS, as well as junctions between topological and non-topological superconductors (TRITOPS-S). We focus on long junctions for which several channels intervene in the tunneling coupling through the junction. We present a description of the topological edge modes for different TRITOPS models including $p$-wave pairing and the combination of $s$-wave pairing with spin-orbit coupling. We derive effective low-energy Hamiltonians to describe the Josephson junction, which can be solved analytically to explain the contribution of the edge states to the Josephson current as a function of the phase bias. We find that edge-modes yield singular corrections to the CPR for both junction types. The primary effects occur for the response of the Majorana zero-modes at half-flux quantum phase $\phi\approx \pi$ in TRITOPS-TRITOPS junctions and for integer flux quantum phase $\phi \approx 0$ for TRITOPS-S junctions, respectively. The former effect is particularly strong two-component nematic superconductors. The latter effect leads to a spontaneously broken time-reversal symmetry in the TRITOPS-S junction and to a breakdown of the bulk-boundary correspondence.

Spin-valley polarized transport in a field-controllable bilayer silicene superlattice

We have theoretically investigated the spin-valley asymmetric transport of massive Dirac fermions in the field-controllable bilayer silicene superlattices. The spin-valley dependent ballistic transmission, conductance, and polarization have been systematically calculated by formulating the scattering matrix method for the completed four-band low-energy effective Hamiltonian. Our results uncover that for a single valley transport, near-perfect spin polarization and its perfect switching could be efficiently modulated by the gate field engineering. Under the one-dimensional periodic field modulation, two types of flat bands with less dispersion and, importantly, the perfect contrast in the spin-dependent subbands are observed for the bilayer silicene superlattice. Together with its larger spin-orbit coupling and better stability, these spin-valley asymmetric characteristics engineered by the gate field indicate that the field-controllable bilayer silicene could be a potential component candidate to achieve a fully spin-valley polarized beam for quantum logic applications.

Variational Adiabatic Gauge Transformation on Real Quantum Hardware for Effective Low-Energy Hamiltonians and Accurate Diagonalization

Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their applicability to weak interactions. Here we introduce the Variational Adiabatic Gauge Transformation (VAGT), a nonperturbative hybrid quantum algorithm that can use nowadays quantum computers to learn the variational parameters of the unitary circuit that brings the Hamiltonian to either its block-diagonal or full-diagonal form. If a Hamiltonian can be diagonalized via a shallow quantum circuit, then VAGT can learn the optimal parameters using a polynomial number of runs. The accuracy of VAGT is tested through numerical simulations, as well as simulations on Rigetti and IonQ quantum computers.

Schrieffer-Wolff transformations for experiments: Dynamically suppressing virtual doublon-hole excitations in a Fermi-Hubbard simulator

In strongly interacting systems with a separation of energy scales, low-energy effective Hamiltonians help provide insights into the relevant physics at low temperatures. The emergent interactions in the effective model are mediated by virtual excitations of high-energy states: For example, virtual doublon-hole excitations in the Fermi-Hubbard model mediate antiferromagnetic spin-exchange interactions in the derived effective model, known as the $t-J-3s$ model. Formally this procedure is described by performing a unitary Schrieffer-Wolff basis transformation. In the context of quantum simulation, it can be advantageous to consider the effective model to interpret experimental results. However, virtual excitations such as doublon-hole pairs can obfuscate the measurement of physical observables. Here we show that quantum simulators allow one to access the effective model even more directly by performing measurements in a rotated basis. We propose a protocol to perform a Schrieffer-Wolff transformation on Fermi-Hubbard low-energy eigenstates (or thermal states) to dynamically prepare approximate $t-J-3s$ model states using fermionic atoms in an optical lattice. Our protocol involves performing a linear ramp of the optical lattice depth, which is slow enough to eliminate the virtual doublon-hole fluctuations but fast enough to freeze out the dynamics in the effective model. We perform a numerical study using exact diagonalization and find an optimal ramp speed for which the state after the lattice ramp has maximal overlap with the $t-J-3s$ model state. We compare our numerics to experimental data from our Lithium-6 fermionic quantum gas microscope and show a proof-of-principle demonstration of this protocol. More generally, this protocol can be beneficial to studies of effective models by enabling the suppression of virtual excitations in a wide range of quantum simulation experiments.

Counterdiabatic transfer of a quantum state in a tunable Heisenberg spin chain via the variational principle

We present a couple of counterdiabatic (CD) schemes for a rapid and high-fidelity transfer of quantum state across a one-dimensional spin chain, between two weakly coupled external qubits at each end. Employing the effective low-energy Hamiltonian of the system, we first construct the optimal CD terms based on the variational principle and then put forward two experimentally feasible shortcuts, which only need to manipulate couplings between the external qubits and chain. Compared to traditional adiabatic protocol, the resulting schemes allow a drastic increase in state-transfer fidelity in a short time. Furthermore, numerical simulation demonstrates that our speed-up protocols hold robustness against the imperfections of control fields and evolution time. The proposed schemes may be applicable to fast quantum-information transport in various spin-based physical systems.

Insights into the anisotropic spin- S Kitaev chain

Recently there has been a renewed interest in properties of the higher-spin Kitaev models, especially their low-dimensional analogues with additional interactions. These quasi-1D systems exhibit rich phase diagrams with symmetry-protected topological phases, Luttinger liquids, hidden order, and higher-rank magnetism. However, the nature of the pure spin-$S$ Kitaev chains are not yet fully understood. Earlier works found a unique ground state with short-ranged correlations for $S = 1$, and an intriguing double-peak structure in the heat capacity associated with an entropy plateau. To understand the low-energy excitations and thermodynamics for general $S$ we study the anisotropic spin-$S$ Kitaev chain. Starting from the dimerized limit we derive an effective low-energy Hamiltonian at finite anisotropy. For half-integer spins we find a trivial effective model, reflecting a non-local symmetry protecting the degeneracy, while for integer $S$ we find interactions among the flux degrees of freedom that select a unique ground state. The effective model for integer spins is used to predict the low-energy excitations and thermodynamics, and we make a comparison with the semiclassical limit through linear spin wave theory. Finally, we speculate on the nature of the isotropic limit.

Proposal to improve Ni-based superconductors via enhanced charge transfer

Recently discovered superconductivity in hole-doped nickelate Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ has attracted intensive attention in the field. An immediate question is how to improve its superconducting properties. Guided by the key characteristics of electronic structures of the cuprates and the nickelates, we propose that nickel chalcogenides with a similar lattice structure should be a promising family of materials. Using NdNiS$_2$ as an example, through first-principle structural optimization and phonon calculation, we find this particular crystal structure a stable one. We justify our proposal by comparing with CaCuO$_2$ and NdNiO$_2$ with regard to strength of the charge-transfer characteristics and the trend in their low-energy many-body effective Hamiltonians of doped hole carriers. This analysis indicates that nickel chalcogenides host low-energy physics closer to that of the cuprates, with stronger magnetic interaction than the nickelates, and thus they deserve further experimental exploration. Our proposal also opens up the possibility of a wide range of parameter tuning through ligand substitution among chalcogenides, to further improve superconducting properties.