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In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address this challenge, We introduce a robust methodology for the construction of machine learning potentials specifically tailored for moir\'e structures and present an open-source software package DPmoire designed to facilitate this process. Utilizing this package, we have developed machine learning force fields (MLFFs) for MX$_2$ (M = Mo, W; X = S, Se, Te) materials. Our approach not only streamlines the computational process but also ensures accurate replication of the detailed electronic and structural properties typically observed in density functional theory (DFT) relaxations. The MLFFs were rigorously validated against standard DFT results, confirming their efficacy in capturing the complex interplay of atomic interactions within these layered materials. This development not only enhances our ability to explore the physical properties of moir\'e systems with reduced computational overhead but also opens new avenues for the study of relaxation effects and their impact on material properties in two-dimensional layered structures., Comment: 16 pages, 19 figures

The magnetic topological phases attract much interest, such as the axion insulator, higher-order topology, Weyl semimetals, and the quantum anomalous Hall effect (QAHE). Here, we predict that the axion insulator phase, magnetic Weyl points, and QAHE can be achieved in Eu3In2As4. Recently, the single-crystal Eu3In2As4 has been successfully synthesized, which exhibits an antiferromagnetic (AFM) ground state. Our first-principles calculations show that it lies on the phase boundary between multiple magnetic topological phases, and the magnetic anisotropy is weak, with an energy difference less than 1 meV. In the AFM state, it can be tuned to an axion insulator by tensile strain. The quantized axion angle $\theta = \pi$ and the magnetic higher-order topology are characterized by the parity index $Z_4 = 2$. By applying an external magnetic field, the induced ferromagnetic (FM) state becomes an ideal magnetic topological semimetal with a single pair of Weyl points or a nodal ring. The QAHE can be achieved in FM multilayer films of Eu3In2As4 on a magnetic insulating substrate., Comment: 7 pages, 4 figures, submitted. The experimental results can be found in arXiv:2403:07637 (2024)

The discovery of altermagnet (AM) marks a significant advancement in magnetic materials, combining characteristics of both ferromagnetism and antiferromagnetism. In this Letter, we focus on CrSb, which has been verified to be an AM and to exhibit substantial spin splitting near the Fermi level. After successfully growing high-quality CrSb single crystals, we performed comprehensive magnetization, magnetoresistance (MR), and Hall resistivity measurements, along with the electronic structure, and Fermi surface (FS) calculations, as well as the magneto-transport property numerical simulations. An antiferromagnetic transition occurring at $T_{N}$ = 712 K was reconfirmed. It was found that both experimental MR and Hall resistivity are consistent with the numerical simulation results, and exhibit obvious scaling behavior. The nonlinear Hall resistivity is due to its multi-band structure, rather than an anomalous Hall effect (AHE). Especially, the scaling behavior in Hall resistivity is first observed within an AM material. These findings demonstrate that the magneto-transport properties in CrSb originate from the intrinsic electronic structure and are dominated by the Lorentz force., Comment: 5 pages, 4 figures

Spin-space groups (SSGs), including the traditional space groups (SGs) and magnetic space groups (MSGs) as subsets, describe the complete symmetries of magnetic materials with weak spin-orbit coupling (SOC). In the present work, we systematically study the irreducible representations (irreps) of SSGs by focusing on the projective irreps of the little co-group $L(k)$ of any momentum point $\pmb k$. We analysis the factor systems of $L(k)$, and then reduce the projective regular representation of $L(k)$ into direct sum of irreps using the Hamiltonian approach. Especially, for collinear SSGs which contain continuous spin rotation operations, we adopt discrete subgroups to effectively capture their characteristics. Furthermore, we apply the representation theory of SSGs to study the band structure of electrons and magnons in magnetic materials. After identifying the SSG symmetry group, we extract relevant irreps and determine the $k\cdot p$ models. As an example, we illustrate how our approach works for the material \ch{Mn3Sn}. Degeneracies facilitated by SSG symmetry are observed, underscoring the effectiveness of application in material analysis. The SSG recognition and representation code is uploaded to GitHub, the information of irreps of all SSGs is also available in the online Database. Our work provides a practical toolkit for exploring the intricate symmetries of magnetic materials and paves the way for future advances in materials science.

The $\rho(T)$ curve is traditionally employed to discern metallic, semiconductor, and insulating behaviors in materials, with any deviations often interpreted as indicative of phase transitions. However, does this interpretation hold under the influence of a magnetic field? Our research addresses this critical question by reevaluating the $\rho(T)$ curve in the presence of magnetic field. We uncover that metal-insulator shifts and reentrant metallic states may not indicate true phase transitions but rather originate from the scaling behavior of magnetoresistance, influenced by magnetic field and temperature through a power-law dependence. Employing advanced first-principles calculations and the Boltzmann method, we analyzed the magnetoresistance of SiP$_2$ and NbP across a range of conditions, successfully explaining not only the reentrant behavior observed in experiments but also resolving the discrepancies in magnetoresistance behavior reported by different research groups. These findings challenge the conventional use of the $\rho(T)$ curve as a straightforward indicator of phase transitions under magnetic conditions, highlighting the essential need to exclude typical magnetoresistance effects due to the Lorentz force before confirming such transitions. This novel insight reshapes our understanding of complex material properties in magnetic fields and sets a new precedent for the interpretation of transport phenomena in condensed matter physics., Comment: 3 figures, 6 pages

The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport properties, a systematic study from first principles view is still lacking. In this work, we present a first principles calculation combined with Boltzmann transport theory to investigate the transport properties in narrow-gap semiconductors at different temperatures and doping densities within the relaxation time approximation. Regarding the sensitive temperature-dependent chemical potential and relaxation time of semiconductors, we take proper approximation to simulate these two variables, and then comprehensively study the transport properties of ZrTe$_5$ both in the absence and presence of an applied magnetic field. Without introducing topological phases and correlation interactions, we qualitatively reproduced crucial features observed in experiments, including zero-field resistivity anomaly, nonlinear Hall resistivity with sign reversal, and non-saturating magnetoresistance at high temperatures. Our calculation allows a systematic interpretation of the observed properties in terms of multi-carrier and Fermi surface geometry. Our method can be extended to other narrow-gap semiconductors and further pave the way to explore interesting and novel transport properties of this field., Comment: 12 pages, 7 figures

The Hall effect has been a fascinating topic ever since its discovery, resulting in exploration of entire family of this intriguing phenomena. As the field of topology develops and novel materials emerge endlessly over the past few decades, researchers have been passionately debating the origins of various Hall effects. Differentiating between the ordinary Hall effect and extraordinary transport properties, like the anomalous Hall effect, can be quite challenging, especially in high-conductivity materials, including those with topological origins. In this study, we conduct a systematic and comprehensive analysis of Hall effects by combining the semiclassical Boltzmann transport theory with first principles calculations within the relaxation time approximation. We first highlight some striking similarities between the ordinary Hall effect and certain anomalous Hall effects, such as nonlinear dependency on magnetic field and potential sign reversal of the Hall resistivity. We then demonstrate that the Hall resistivity can be scaled with temperature and magnetic field as well, analogue to the Kohler's rule which scales the longitudinal resistivity under the relaxation time approximation. We then apply this Kohler's rule for Hall resistivity to two representative materials: ZrSiS and PtTe$_2$ with reasonable agreement with experimental measurement. Moreover, our methodology has been proven to be applicable to the planar Hall effects of bismuth, of perfect agreements with experimental observations. Our research on the scaling behavior of Hall resistivity addresses a significant gap in this field and provides a comprehensive framework for a deeper understanding of the Hall resistance family, and thus has potential to propel the field forward and spark further investigations into the fascinating world of Hall effects., Comment: 12 pages, 4 figures

Unusual magnetotransport behaviors such as temperature dependent negative magnetoresistance(MR) and bowtie-shaped MR have puzzled us for a long time. Although several mechanisms have been proposed to explain them, the absence of comprehensive quantitative calculations has made these explanations less convincing. In our work, we introduce a methodology to study the magnetotransport behaviors in magnetic materials. This approach integrates anomalous Hall conductivity induced by Berry curvature, with a multi-band ordinary conductivity tensor, employing a combination of first-principles calculations and semi-classical Boltzmann transport theory. Our method incorporates both the temperature dependency of relaxation time and anomalous Hall conductivity, as well as the field dependency of anomalous Hall conductivity. We initially test this approach on two-band models and then apply it to a Weyl semimetal \CSS. The results, which align well with experimental observations in terms of magnetic field and temperature dependencies, demonstrate the efficacy of our approach. Additionally, we have investigated the distinct behaviors of magnetoresistance (MR) and Hall resistivities across various types of magnetic materials. This methodology provides a comprehensive and efficient means to understand the underlying mechanisms of the unusual behaviors observed in magneto-transport measurements in magnetic materials., Comment: 6 pages, 4 figures

By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke-Johnson functional. Due to the same symmetry of the band-edge states, the two-dimensional polarization $\alpha_{2D}$ would be finite as the band gap goes to zero, allowing for an EI state in the compound. Using the first-principles many-body perturbation theory, the GW plus Bethe-Salpeter equation calculation reveals that the exciton binding energy is larger than the single-particle band gap, indicating the excitonic instability. The computed phonon spectrum suggests that the monolayer is dynamically stable without lattice distortion. Our findings suggest that the Ta2Pd3Te5 monolayer is an excitonic insulator without structural distortion., Comment: 6 pages, 4 figures

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 Land\'e $ g $-factors. Here, we develop an open-source package VASP2KP (including two parts: vasp2mat and mat2kp) to compute $k\cdot p$ parameters and Land\'e $g$-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{\hat{\pi}}=\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.

The aim of this study is to analyze the effect of serum metabolites on diabetic nephropathy (DN) and predict the prevalence of DN through a machine learning approach. The dataset consists of 548 patients from April 2018 to April 2019 in Second Affiliated Hospital of Dalian Medical University (SAHDMU). We select the optimal 38 features through a Least absolute shrinkage and selection operator (LASSO) regression model and a 10-fold cross-validation. We compare four machine learning algorithms, including eXtreme Gradient Boosting (XGB), random forest, decision tree and logistic regression, by AUC-ROC curves, decision curves, calibration curves. We quantify feature importance and interaction effects in the optimal predictive model by Shapley Additive exPlanations (SHAP) method. The XGB model has the best performance to screen for DN with the highest AUC value of 0.966. The XGB model also gains more clinical net benefits than others and the fitting degree is better. In addition, there are significant interactions between serum metabolites and duration of diabetes. We develop a predictive model by XGB algorithm to screen for DN. C2, C5DC, Tyr, Ser, Met, C24, C4DC, and Cys have great contribution in the model, and can possibly be biomarkers for DN.

In this work, we propose that Majorana zero modes can be realized at the corners of the two-dimensional unconventional insulator. We demonstrate that 1T-PtSe2 is a symmetry indicator-free (SI-free) unconventional insulator, originating from orbital hybridization between Pt $d$ and Se $p_{x,y}$ states. The kind of SI-free unconventionality has no symmetry eigenvalue indication. Instead, it is diagnosed directly by the Wannier charge centers by using the one-dimensional Wilson loop method. The obstructed edge states exhibit strong anisotropy and large Rashba splitting. By introducing superconducting proximity and an external magnetic field, the Majorana corner modes can be obtained in the 1T-PtSe2 monolayer. In the end, we construct a two-Bernevig-Hughes-Zhang model with anisotropy to capture the Majorana physics.

Symmetries of three-dimensional periodic scalar fields are described by 230 space groups (SGs). Symmetries of three-dimensional periodic (pseudo-) vector fields, however, are described by the spin-space groups (SSGs), which were initially used to describe the symmetries of magnetic orders. In SSGs, the real-space and spin degrees of freedom are unlocked in the sense that an operation could have different spacial and spin rotations. SSGs gives a complete symmetry description of magnetic structures, and have natural applications in the band theory of itinerary electrons in magnetically ordered systems with weak spin-orbit coupling. Altermagnetism, a concept raised recently that belongs to the symmetry-compensated collinear magnetic orders but has non-relativistic spin splitting, is well described by SSGs. Due to the vast number and complicated group structures, SSGs have not yet been systematically enumerated. In this work, we exhaust SSGs based on the invariant subgroups of SGs, with spin operations constructed from three-dimensional (3D) real representations of the quotient groups for the invariant subgroups. For collinear and coplanar magnetic orders, the spin operations can be reduced into lower dimensional real representations. As the number of SSGs is infinite, we only consider SSGs that describe magnetic unit cells up to 12 times crystal unit cells. We obtain 157,289 non-coplanar, 24,788 coplanar-non-collinear, and 1,421 collinear SSGs. The enumerated SSGs are stored in an online database at \url{https://cmpdc.iphy.ac.cn/ssg} with a user-friendly interface. We also develop an algorithm to identify SSG for realistic materials and find SSGs for 1,626 magnetic materials. Our results serve as a solid starting point for further studies of symmetry and topology in magnetically ordered materials., Comment: The manuscript is revised according to referees' reports

Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the Fermi level. The computed phonon dispersions indicate the stability of the system at high temperatures, while the presence of the soft phonon mode suggests a phase transition to the charge density wave state at low temperatures. Based on the Bardeen-Cooper-Schrieffer theory and computed electron-phonon coupling, our calculations show that the superconductivity (SC) in NbSe2 is mainly attributed to the soft phonon mode due to the half filling of the empty-site band. Accordingly, the SC has been predicted in unconventional metals TaNS monolayer and 2H-TaN2 bulk with computed $T_C=$ 10 K and 26 K respectively. These results demonstrate that the unconventional metals with partial filling of the empty-site band offer an attractive platform to search for superconductors., Comment: 5 pages, 5 figures,42 references

Based on the elementary band representations (EBR), some topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the EBR decomposition of electronic states is not consistent with the atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the EBR decomposition of the phonon modes is not consistent with atomic vibration band representations (ABR). The unconventionality has two types: type I is on an empty site; type II is on an atom site with non-atomic vibration orbitals. Our detailed calculations show that black phosphorus (BP) and 1H-MoSe2 have unconventional both phonon spectra and electronic band structures. The BP has the type-I unconventional phonon spectrum, while 1H-MoSe2 has the type-II one. The obstructed phonon modes are obtained for two types of unconventional phonon spectra., Comment: 5 pages, 5 figures

Ferroelectricity and metallicity cannot coexist due to the screening effect of conducting electrons, and a large number of stable monolayers with 1T/1T$^{\prime}$ phase lack spontaneous polarization due to inversion symmetry. In this work, we have constructed the $\pi$-bilayer structures for transition metal dichalcogenides ($M$Te$_2,M =$ Pt, Pd, and Ni) with van der Waals stacking, where two monolayers are related by $C_{2z}$ rotation, and have demonstrated that these $\pi$ bilayers are typical ferroelectric metals (FEMs). The $\pi$-bilayer structure widely exists in nature, such as 1T$^{\prime}$/T$_d$-TMD, $\alpha$-Bi$_4$Br$_4$. The computed vertical polarization of PtTe$_2$ and MoTe$_2$ $\pi$ bilayers are 0.46 and 0.25 pC/m, respectively. We show that the switching of polarization can be realized through interlayer sliding, which only requires crossing a low energy barrier. The interlayer charge transfer is the source of both vertical polarization and metallicity, and these properties are closely related to the spatially extended Te-$p_z$ orbital. Finally, we reveal that electron doping can significantly adjust the vertical polarization of these FEMs in both magnitude and direction. Our findings introduce a class of FEMs, which have potential applications in functional nanodevices such as ferroelectric tunneling junction and nonvolatile ferroelectric memory.

Type-II Dirac semimetals exhibit a unique Fermi surface topology, which allows them to host novel topological superconductivity (TSC). We reveal a novel inter-orbital superconducting state, corresponding to the B1u and B2u pairings under the D4h point group. Intriguingly, we find that both first- and second-order TSC coexist in this novel state. It is induced by a dominant inter-orbital attraction and possesses surface helical Majorana cones and hinge Majorana flat bands, spanning the entire z-directed hinge Brillouin zone. Further investigation uncovers that these higher-order hinge modes are robust against the C4z symmetry-breaking perturbation., Comment: published version

Recently, unconventional materials (or obstructed atomic insulators) have attracted much attention owing to the unconventional feature of mismatch between Wannier centers and atomic positions. In this paper, we demonstrate that the trigonal selenium and tellurium host an unconventional nature in both electronic and phonon spectra. In electronic band structures, the band representation (BR) decomposition for occupied bands has to contain the essential BR of $A@3b$, and the real-space invariant is $\delta_1@3b=-1$. The $\pi$ Zak phase suggests that the one-dimensional Se/Te chain is a chiral Su-Schrieffer-Heeger chain. The effective magnetism can be induced by $p$ states at ends. More importantly, a large shift current is obtained in Se quantum well. In addtion, in phonon spectra, three sets of phonon bands are well separated and assigned to $B@3b$, $B@3a$, and $A@3b$ BRs, respectively. Thus, the obstructed phonon states are predicted on the (0001) surface. As the prototypes of unconventional materials in both electronic and phonon spectra, our findings could create much interest in the study of obstructed surface electronic and phonon states in these novel materials.

Two-dimensional (2D) materials have gained lots of attention due to the potential applications. In this work, we propose that based on first-principles calculations, the (2$\times$2) patterned PtTe$_2$ monolayer with kagome lattice formed by the well-ordered Te vacancy (PtTe$_{1.75}$) hosts large spin Hall conductivity (SHC) and excellent hydrogen evolution reaction (HER) activity. The unconventional nature relies on the $A1@1b$ band representation (BR) of the highest valence band without SOC. The large SHC comes from the Rashba spin-orbit coupling (SOC) in the noncentrosymmetric structure induced by the Te vacancy. Even though it has a metallic SOC band structure, the $\mathbb Z_2$ invariant is well defined due to the existence of the direct band gap and is computed to be nontrivial. The calculated SHC is as large as 1.25$\times 10^3 \frac{\hbar}{e} (\Omega~cm)^{-1}$ at the Fermi level ($E_F$). By tuning the chemical potential from $E_F-0.3$ to $E_F+0.3$ eV, it varies rapidly and monotonically from $-1.2\times 10^3$ to 3.1$\times 10^3 \frac{\hbar}{e} (\Omega~cm)^{-1}$. In addition, we also find the Te vacancy in the patterned monolayer can induce excellent HER activity. Our results not only offer a new idea to search 2D materials with large SHC, i.e., by introducing inversion-symmetry breaking vacancies in large SOC systems, but also provide a feasible system with tunable SHC (by applying gate voltage) and excellent HER activity.

Both the intrinsic anisotropic optical materials and fullerene-assembled 2D materials have attracted a lot of interests in fundamental science and potential applications. The synthesis of a monolayer (ML) fullerene makes the combination of these two features plausible. In this work, using first-principles calculations, we systematically study the electronic structure, optical properties of quasi-hexagonal phase (qHP) ML and quasi-tetragonal phase (qTP) ML fullerenes. The calculations of qHP ML show that it is a semi-conductor with small anisotropic optical absorption, which agrees with the recent experimental measurements. However, the results for qTP ML reveal that it is a semimetal with highly in-plane anisotropic absorption. The dichroic ratio, namely the absorption ratio of $x$- and $y$-polarized light $\alpha$$_x$$_x$/$\alpha$$_y$$_y$, is around 12 at photon energy of 0.29 eV. This anisotropy is much more pronounced when the photon energy is between 0.7 and 1.4 eV, where $\alpha$$_x$$_x$ becomes nearly zero while $\alpha$$_y$$_y$ is more than two orders of magnitude larger. This indicates qTP ML as a candidate for long-pursuit lossless metal and a potential material for atomically thin polarizer. We hope this will stimulate further experimental efforts in the study of qTP ML and other fullerene-assembled 2D materials.

Based on the first-principles calculations within local density approximation and model analysis, we propose that the iso-structural compounds Cu2SnS3 and Cu2SnSe3 are both the simplest nodal line semimetals with only one nodal line in their crystal momentum space when spin-orbit coupling (SOC) is ignored. The including of SOC drives Cu2SnS3 into a Weyl semimetal (WSM) state with only two pairs of Weyl nodes, the minimum number required for WSM with time reversal symmetry. In contrast, SOC leads Cu2SnSe3 to strong topological insulator (TI) state. This difference can be well understood as there is a topological phase transition (TPT). In it, the Weyl nodes are driven by tunable SOC and annihilate in a mirror plane, resulting in a TI. This TPT, together with the evolution of Weyl nodes, the changing of mirror Chern numbers of mirror plane and the Z2 indices protected by time-reversal symmetry has been demonstrated by the calculation of Cu2SnS3-xSex within virtual crystal approximation and an effective k $\cdot$ p model analysis. Though our first-principles calculations have overestimated the topological states in both compounds, we believe that the theoretical demonstration of controlling TPT and evolution of Weyl nodes will stimulate further efforts in exploring them.

Recently, square-net materials have attracted lots of attention for the Dirac semimetal phase with negligible spin-orbit coupling (SOC) gap, e.g. ZrSiS/LaSbTe and CaMnSb$_2$. In this paper, we demonstrate that the Jahn-Teller effect enlarges the nontrivial SOC gap in the distorted structure, e.g. LaAsS and SrZnSb$_2$. Its distorted $X$ square-net layer ($X=$ P, As, Sb, Bi) resembles a quantum spin Hall (QSH) insulator. Since these QSH layers are simply stacked in the $\hat{x}$ direction and weakly coupled, three-dimensional QSH effect can be expected in these distorted materials, such as insulating compounds CeAs$_{1+x}$Se$_{1-y}$ and EuCdSb$_2$. Our detailed calculations show that it hosts two twisted nodal wires without SOC [each consists of two noncontractible time-reversal symmetry- and inversion symmetry-protected nodal lines touching at a fourfold degenerate point], while with SOC it becomes a topological crystalline insulator with symmetry indicators $(000; 2)$ and mirror Chern numbers $(0, 0)$. The nontrivial band topology is characterized by a generalized spin Chern number $C_{s+}=2$ when there is a gap between two sets of $\hat{s}_{x}$ eigenvalues. The nontrivial topology of these materials can be well reproduced by our tight-binding model and the calculated spin Hall conductivity is quantized to $\sigma^{x}_{yz} = (\frac{\hbar}{e})\frac{G_xe^2}{\pi h}$ with $G_x$ a reciprocal lattice vector.

Magnetic Weyl semimetal (WSM) is of great importance both for fundamental physics and potential applications due to its spontaneous magnetism, robust band topology, and enhanced Berry curvature. It possesses many unique quantum effects, including large intrinsic anomalous Hall effect, Fermi arcs, and chiral anomaly. In this work, using ab initio calculations, we propose that Ni doped pyrochlore Tl$_2$Nb$_2$O$_7$ is a magnetic WSM caused by exchange field splitting on bands around its quadratic band crossing point. The exchange field tuned by Ni 3d on-site Coulomb interaction parameter $U$ drives the evolution of Weyl nodes and the resulting topological phase transition. Since Weyl nodes can exist at generic point in Brillouin zone and are hard to be exactly identified, the creation and annihilation of them, i.e., the change in their number, chirality and distribution, have been consistently confirmed with a combined theoretical approach, which employs parity criterion, symmetry indicator analysis and the Wilson loop of Wannier center. We find that Weyl nodes remain in a quite large range of $U$ and are close to Fermi level, which makes the experimental observation very possible. We think this method and our proposal of magnetic WSM will be useful in finding more WSMs and adding our understanding on the topological phase transition.