arXiv subjects

Shifeng Qian

Publications and source records attributed to Shifeng Qian.

16 recordsLinked to original sources

arXiv2026

Strain induced magnetic phase transition and anomalous transport phenomena in RuO$_2$ and MnF$_2$

Collinear antiferromagnets with broken time-reversal symmetry have emerged as a fertile platform for spintronics. Using a general tight-binding model and first-principles calculations, we show that strain engineering provides a simple route to control magnetic phase transition and activate transverse responses in representative altermagnets RuO$_2$ and MnF$_2$. For pristine RuO$_2$ and MnF$_2$ with N\'eel vector $\mathbf{n}\parallel$ [001], symmetry constrains the off-diagonal elements of the Hall conductivity tensor to vanish, thereby forbidding anomalous transport and magneto-optical responses. Shear strain applied along the $ac$ direction preserves the spin symmetry relating the two spin-opposite magnetic sublattices and therefore maintains the altermagnetic phase. By contrast, shear strain applied along the $ab$ direction breaks this spin symmetry and drives a transition from an altermagnetic phase to a partially compensated ferrimagnetic phase in metallic RuO$_2$ and to a fully compensated ferrimagnetic phase in semiconducting MnF$_2$. In addition, the lowered symmetry enables finite anomalous Hall, anomalous Nernst, and anomalous thermal Hall conductivities, as well as magneto-optical rotation angles, which are prohibited in the pristine systems. These responses exhibit a clear strain dependence and become progressively stronger as the strain amplitude increases. Our results establish strain engineering as an effective route to manipulate magnetic phases and functional responses in unconventional antiferromagnets, thereby expanding opportunities for antiferromagnetic spintronics and magneto-optical applications.

cond-mat.mtrl-sci↗

arXiv2026

Higher-order topological insulators in two-dimensional antiferromagnetic and altermagnetic chromium-based group-IV chalcogenides

Based on first-principles calculations combined with theoretical analysis, we identify a family of monolayer chromium-based group-IV chalcogenides as a new class of two-dimensional (2D) magnetic higher-order topological insulators (HOTIs). Specifically, the CrC$X_3$ ($X=$ S, Se, Te) and CrSiS$_3$ monolayers are found to host conventional antiferromagnetic ground states with $\mathcal{PT}$ symmetry, whereas the Janus compounds Cr$_2$C$_2$S$_3$Se$_3$ and Cr$_2$Si$_2$S$_3$Se$_3$ exhibit altermagnetic ground states. We demonstrate that all these monolayer magnetic materials realize 2D HOTI phases, in which the nontrivial topology is protected by lattice $C_3$ rotational symmetry and manifests as zero-dimensional corner states carrying quantized fractional charges. Moreover, upon inclusion of spin-orbit coupling, these systems remain in the HOTI phase and continue to host robust corner-localized states, confirming the stability of their higher-order topological nature. Our results reveal an intrinsic connection between higher-order topology and magnetic order in 2D antiferromagnetic and altermagnetic systems, identifying chromium-based group-IV chalcogenide monolayers as promising platforms for exploring higher-order topological phases and their potential relevance for future topological and spintronic applications.

cond-mat.mtrl-sci↗

arXiv2025

Real Chern insulators in two-dimensional altermagnetic Fe$_2$S$_2$O and Fe$_2$Se$_2$O

Altermagnets, recently identified as a third class of collinear magnetic materials, have attracted significant attention in condensed matter physics. Despite this growing interest, the realization of real Chern insulators in intrinsic altermagnetic systems has rarely been reported. In this work, based on first-principles calculations and theoretical analysis, we identify monolayer Fe$_2$S$_2$O and Fe$_2$Se$_2$O as a novel class of two-dimensional altermagnetic real Chern insulators. We demonstrate that these materials possess altermagnetic ground states and host a nontrivial mirror real Chern number, leading to the emergence of symmetry-protected zero-dimensional corner states. Notably, these corner modes are spin-polarized, giving rise to a unique spin-corner coupling effect. We further show that the real Chern insulating phases and their associated corner states remain robust against spin-orbit coupling, as well as under both uniaxial and biaxial strain. Additionally, these materials exhibit pronounced linear dichroism and strong optical absorption. Our findings uncover the novel topological character of Fe$_2$S$_2$O and Fe$_2$Se$_2$O, establishing them as promising platforms for exploring real Chern insulators in altermagnetic systems.

cond-mat.mtrl-sci↗

arXiv2025

Electric-Field Control of Terahertz Response via Spin-Corner-Layer Coupling in Altermagnetic Bilayers

Electric field control of electron charge and spin degrees of freedom is fundamental to modern semiconductor and spintronic devices. Yet controlling electromagnetic waves with an electric field, particularly in the terahertz (THz) band, remains a challenge. Here, we propose a spin-corner-layer coupling (SCLC) mechanism in second-order topological altermagnetic bilayers. By using an electric field to influence electrons between different layers, the SCLC mechanism enables simultaneous control over corner and spin degrees of freedom, thereby allowing electric-field tuning of the absorption, emission intensity, and even polarization of THz waves. Taking bilayer NiZrI$_6$ nanodisks as a prototype, we demonstrate that an ultralow electrostatic field can switch both the spin and the layer polarizations of corner states. This dual switching modulates transition dipole moments and oscillator strengths between different corner states, thereby enabling the manipulation of THz waves. This study establishes a mechanism for the electric-field control of spin and THz waves through SCLC, yielding important implications for the advancement of THz spintronics.

cond-mat.mtrl-sci↗

arXiv2025

Chiral Altermagnetic Magnetoelectrics

In this work, we introduce a new class of chiral altermagnetic magnetoelectrics in structurally chiral, nonpolar altermagnetic systems and identify the experimentally well-characterized three-dimensional metal-organic framework K[Co(HCOO)$_3$] as a promising material platform. K[Co(HCOO)$_3$] exhibits chirality-locked \emph{g}-wave altermagnetic spin splitting together with dual-mode switchable electric polarization controlled by N\'eel-vector reorientation and structural chirality. Specifically, N\'eel-vector reorientation generates a finite electric polarization and reverses its sign, whereas chirality switching between left- and right-handed enantiomers produces an additional sign reversal. The associated electronic and optical responses provide effective readout channels for these switchable states. Our results establish chiral altermagnetic magnetoelectrics as a promising route to chirality- and N\'eel-vector-controlled nonvolatile multifunctional spintronics.

cond-mat.mtrl-sci↗

arXiv2025

Sliding Ferroelectric Metal with Ferrimagnetism

Two-dimensional (2D) sliding ferroelectric (FE) metals with ferrimagnetism represent a previously unexplored class of spintronic materials, featuring out-of-plane FE polarization, metallic conductivity, and a finite net magnetization, which together enable electrically tunable spintronic functionalities via FE switching. Here, based on antiferromagnetic (AFM) metallic bilayers, we propose a general strategy for constructing 2D sliding FE ferrimagnetic (FiM) metals that can achieve triply-coupled switching, in which the FE polarization, spin splitting, and net magnetization are reversed simultaneously through FE switching. As a prototypical realization, we design a bilayer sliding FE metal with FiM order, derived from monolayer Fe$_5$GeTe$_2$ -- a van der Waals metal with intrinsic ferromagnetic order close to room temperature. The system exhibits a FE transition from a nonpolar (NP) AFM phase to a FE FiM phase via interlayer sliding. The in-plane mirror symmetry breaking in FE metallic states lifts the nonrelativistic spin degeneracy that exists in the NP phase, leading to a sizable net magnetic moment. Furthermore, the interplay between metallicity, ferroelectricity, and ferrimagnetism gives rise to pronounced sign-reversible transport responses near the Fermi level, all of which can be electrically controlled by FE switching. Our results establish sliding FE metals with FiM as a promising platform for electrically reconfigurable, high-speed, and low-dissipation spintronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Ferroelectric Chirality-Driven Direction-Tunable and Spin-Invertible Corner States in 2D MOF-Based Magnetic Second-Order Topological Insulators

Despite the rapid progress in predicting 2D magnetic second-order topological insulators (SOTIs), effective strategies for manipulating their spin-polarized corner states remain largely unexplored. The interplay between ferroelectricity, chirality, magnetism, and topology presents an untapped opportunity for controlling these corner states. Here, we propose a novel approach for tuning spin-polarized corner states in 2D magnetic SOTIs by inducing ferroelectric chirality in 2D metal-organic frameworks (MOFs) with intrinsic structural flexibility. Through symmetry analysis, we strategically replace pyrazine (pyz) ligands with 2-pyrazinolate (2-pyzol) ligands in the 2D MOF Cr(pyz)2, leading to the emergence of a new 2D magnetic SOTI, Cr(2-pyzol)2, which facilitates ferroelectric chirality controlled spin-polarized corner states in both spin channels. Through first-principle calculations, we demonstrate that Cr(2-pyzol)2 belongs to ferroelectric chiral systems, and its corner states can be directionally tuned in real space and spin-inverted in spin space upon ferroelectric chirality switching. Our work represents the first attempt to simultaneously manipulate corner states in both real space and spin space, offering a new strategy for integrating ferroelectric chirality into 2D MOF-based magnetic SOTIs.

cond-mat.mtrl-sci↗

arXiv2025

Unconventional topological Weyl-dipole phonon

A pair of Weyl points (WPs) with opposite Chern numbers ${\cal{C}}$ can exhibit an additional higher-order $Z_2$ topological charge, giving rise to the formation of a $Z_2$ Weyl dipole. Owing to the nontrivial topological charge, $Z_2$ Weyl dipoles should also appear in pairs, and the WPs within each $Z_2$ Weyl dipole can not be annihilated when meeting together. As a novel topological state, the topological Weyl-dipole phase (TWDP) has garnered significant attention, yet its realization in crystalline materials remains a challenge. Here, through first-principles calculations and theoretical analysis, we demonstrate the existence of the Weyl-dipole phase in the phonon spectra of the $P6_3$ type Y(OH)$_3$. Particularly, the Weyl dipole in this system is protected by a quantized quadrupole moment, and it distinguished from conventional Weyl dipole, as it comprises an unconventional charge-3 WP with ${\cal{C}}=-3$ and three conventional charge-1 WPs with ${\cal{C}}=1$. Consequently, the Weyl-dipole phase in Y(OH)$_3$ features unique two-dimensional (2D) sextuple-helicoid Fermi-arc states on the top and bottom surfaces, protected by the Chern number, as well as one-dimensional (1D) hinge states that connect the two Weyl dipoles along the side hinges, guaranteed by the quantized quadrupole moment. Our findings not only introduce a novel higher-order topological phase, but also promote Y(OH)$_3$ as a promising platform for exploring multi-dimensional boundaries and the interaction between first-order and second-order topologies.

cond-mat.mtrl-sci↗

arXiv2025

Magnetic-Field and Strain Engineering of Modulated Transverse Transport in Altermagnetic Topological Materials

Here, we explore the role of inherent altermagnetic topology in transverse transport phenomena (such as crystal/anomalous Hall, Nernst, and thermal Hall effects) in several famous altermagnets, including tetragonal \textit{X}V$_2$\textit{Y}$_2$O (\textit{X} = K, Rb, Cs; \textit{Y} = S, Se, Te), RuO$_2$, MnF$_2$, as well as hexagonal CrSb and MnTe. Notably, in \textit{X}V$_2$\textit{Y}$_2$O, the first experimentally realized layered altermagnets, transverse transport is governed by altermagnetic pseudonodal surfaces, emphasizing the purely topological contributions to transverse transport. Interestingly, we demonstrate that strain engineering and magnetic field, two unique methods for selectively controlling crystal and anomalous transport, can substantially enhance the magnitude of these phenomena while preserving the alternating spin characteristics in both real and momentum space. Moreover, due to the spin symmetry breaking via shear strain, a new magnetic phase, fully compensated ferrimagnetism, with isotropic spin splitting, can be induced. Our findings provide effective strategies not only for manipulating transverse transport in altermagnets but also for controlling magnetic phase transitions, offering valuable insights for their potential applications in spintronics and spin caloritronics.

cond-mat.mtrl-sci↗

arXiv2024

General Electronic Structure Calculation Method for Twisted Systems

In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational methodology that can generate twisted geometries starting from monolayer structure and obtain the precisely relaxed twisted structure through a machine learning-based method. Then the electronic structure properties of the twisted material are calculated using tight-Binding (TB) and continuum model methods, thus the entire process requires minimal computational resources. In this paper, we first introduce the theoretical methods for generating twisted structures and computing their electronic properties. We then provide calculations and brief analyses of the electronic structure properties for several typical two-dimensional materials with different characteristics. This work serves as a solid foundation for researchers interested in studying twisted systems.

cond-mat.mes-hall↗

arXiv2024

Real topological phonons in 3D carbon allotropes

There has been a significant focus on real topological systems that enjoy space-time inversion symmetry (PT ) and lack spin-orbit coupling. While the theoretical classification of the real topology has been established, more progress has yet to be made in the materials realization of such real topological systems in three dimensions (3D). To address this crucial issue, by selecting the carbon-based material candidates as targets, we perform high-throughput computing to inspect the real topology in the phonon spectrums of the 3D carbon allotropes in the Samara Carbon Allotrope Database (SACADA). Among 1192 kinds of 3D carbon allotropes, we find 65 real topological systems with a phononic real Chern insulating (PRCI) state, 2 real topological systems with a phononic real nodal line (PRNL) state, 10 real topological systems with a phononic real Dirac point (PRDP) state, and 8 real topological systems with a phononic real triple-point pair (PRTPP) state. This extremely expands the material candidates with real topology, especially for the gapless topological phonons. We exhibit the PRCI, PRNL, PRTPP, and PRDP states of 27-SG. 166-pcu-h, 1081-SG. 194- 4 2T13-CA, 52-SG. 141-gis, and 132-SG. 191-3,4T157 as illustrative examples, and explore the second-order boundary mode, i.e., phononic hinge mode. Among the four examples, the materials 1081-SG. 194-42T13-CA and 52-SG. 141-gis are so ideal that the PRNL and PRTPP in them are well separated from other bands, and the phononic hinge mode can be clearly observed. This study aims to broaden the understanding of 3D topological phonons, and emphasizes the potential of 3D carbon allotropes as a valuable framework for exploring the fascinating physics related to phononic hinge modes and phononic real topology.

cond-mat.mtrl-sci↗

arXiv2023

Stable Higher-Order Topological Dirac Semimetals with $\mathbb{Z}_2$ Monopole Charge in Alternating-twisted Multilayer Graphenes and beyond

We demonstrate that a class of stable $\mathbb{Z}_2$ monopole charge Dirac point ($\mathbb{Z}_2$DP) phases can robustly exist in real materials, which surmounts the understanding: that is, a $\mathbb{Z}_2$DP is unstable and generally considered to be only the critical point of a $\mathbb{Z}_2$ nodal line ($\mathbb{Z}_2$NL) characterized by a $\mathbb{Z}_2$ monopole charge (the second Stiefel-Whitney number $w_2$) with space-time inversion symmetry but no spin-orbital coupling. For the first time, we explicitly reveal the higher-order bulk-boundary correspondence in the stable $\mathbb{Z}_2$DP phase. We propose the alternating-twisted multilayer graphene, which can be regarded as 3D twisted bilayer graphene (TBG), as the first example to realize such stable $\mathbb{Z}_2$DP phase and show that the Dirac points in the 3D TBG are essential degenerate at high symmetric points protected by crystal symmetries and carry a nontrivial $\mathbb{Z}_2$ monopole charge ($w_2=1$), which results in higher-order hinge states along the entire Brillouin zone of the $k_z$ direction. By breaking some crystal symmetries or tailoring interlayer coupling we are able to access $\mathbb{Z}_2$NL phases or other $\mathbb{Z}_2$DP phases with hinge states of adjustable length. In addition, we present other 3D materials which host $\mathbb{Z}_2$DPs in the electronic band structures and phonon spectra. We construct a minimal eight-band tight-binding lattice model that captures these nontrivial topological characters and furthermore tabulate all possible space groups to allow the existence of the stable $\mathbb{Z}_2$DP phases, which will provide direct and strong guidance for the realization of the $\mathbb{Z}_2$ monopole semimetal phases in electronic materials, metamaterials and electrical circuits, etc.

cond-mat.mes-hall↗

arXiv2023

3D carbon allotropes: Topological quantum materials with obstructed atomic insulating phases, multiple bulk-boundary correspondences, and real topology

The study of topological phases with unconventional bulk-boundary correspondences and nontrivial real Chern number has garnered significant attention in the topological states of matter. Using the first-principle calculations and theoretical analysis, we perform a high-throughput material screening of the 3D obstructed atomic insulators (OAIs) and 3D real Chern insulators (RCIs) based on the Samara Carbon Allotrope Database (SACADA). Results show that 422 out of 703 3D carbon allotropes are 3D OAIs with multiple bulk-boundary correspondences, including 2D obstructed surface states (OSSs) and 1D hinge states, which are in one dimension and two dimensions lower than the 3D bulk, respectively. The 2D OSSs in these OAIs can be modified when subjected to appropriate boundaries, which benefits the investigation of surface engineering and the development of efficient topological catalysts. These 422 OAIs, which have 2D and 1D boundary states, are excellent platforms for multi-dimensional topological boundaries research. Remarkably, 138 of 422 OAIs are also 3D RCIs, which show a nontrivial real topology in the protection of spacetime inversion symmetry. Our work not only provides a comprehensive list of 3D carbon-based OAIs and RCIs, but also guides their application in various aspects based on multiple bulk-boundary correspondences and real topological phases.

cond-mat.mtrl-sci↗

arXiv2023

Layer Construction of Three-Dimensional Z2 Monopole Charge Nodal Line Semimetals and prediction of the abundant candidate materials

The interplay between symmetry and topology led to the concept of symmetry-protected topological states, including all non-interacting and weakly interacting topological quantum states. Among them, recently proposed nodal line semimetal states with space-time inversion ($\mathcal{PT}$) symmetry which are classified by the Stiefel-Whitney characteristic class associated with real vector bundles and can carry a nontrivial $\mathbb{Z}_2$ monopole charge have attracted widespread attention. However, we know less about such 3D $\mathbb{Z}_2$ nodal line semimetals and do not know how to construct them. In this work, we first extend the layer construction previously used to construct topological insulating states to topological semimetallic systems. We construct 3D $\mathbb{Z}_2$ nodal line semimetals by stacking of 2D $\mathcal{PT}$-symmetric Dirac semimetals via nonsymmorphic symmetries. Based on our construction scheme, effective model and combined with first-principles calculations, we predict two types of candidate electronic materials for $\mathbb{Z}_2$ nodal line semimetals, namely 14 Si and Ge structures and 108 transition metal dichalcogenides $MX_2$ ($M$=Cr, Mo, W, $X$=S, Se, Te). Our theoretical construction scheme can be directly applied to metamaterials and circuit systems. Our work not only greatly enriches the candidate materials and deepens the understanding of $\mathbb{Z}_2$ nodal line semimetal states but also significantly extends the application scope of layer construction.

cond-mat.mtrl-sci↗

arXiv2021

$C_n$-symmetric higher-order topological crystalline insulators in atomically thin transition-metal dichalcogenides

Based on first-principles calculations and symmetry analysis, we predict atomically thin ($1-N$ layers) 2H group-VIB TMDs $MX_2$ ($M$ = Mo, W; $X$ = S, Se, Te) are large-gap higher-order topological crystalline insulators protected by $C_3$ rotation symmetry. We explicitly demonstrate the nontrivial topological indices and existence of the hallmark corner states with quantized fractional charge for these familiar TMDs with large bulk optical band gaps ($1.64-1.95$ eV for the monolayers), which would facilitate the experimental detection by STM. We find that the well-defined corner states exist in the triangular finite-size flakes with armchair edges of the atomically thin ($1-N$ layers) 2H group-VIB TMDs, and the corresponding quantized fractional charge is the number of layers $N$ divided by 3 modulo integers, which will simply double including spin degree of freedom.

cond-mat.mes-hall↗

arXiv2021

Second Order Topological Insulator State in Hexagonal Lattices and its Abundant Material Candidates

We propose two mechanisms to realize the second order topological insulator (SOTI) state in spinless hexagonal lattices, viz., chemical modification and anti-Kekulé/Kekulé distortion of hexagonal lattice. Correspondingly, we construct two models and demonstrate the nontrivial band topology of the SOTI state characterized by the second Stiefel-Whitney class $w_2$ in the presence of inversion symmetry ($\textit{P}$) and time-reversal symmetry ($\textit{T}$). Based on the two mechanisms and using first-principles calculations and symmetry analysis, we predict three categories of real light element material candidates, i.e., hydrogenated and halogenated 2D hexagonal group IV materials XY (X=C, Si, Ge, Sn, Y=H, F, Cl), 2D hexagonal group V materials (blue phosphorene, blue arsenene, and black phosphorene, black arsenene), and the recent experimentally synthesized anti-Kekulé/Kekulé order graphenes and the counterparts of silicene/germanene/stanene. We explicitly demonstrate the nontrivial topological invariants and existence of the protected corner states with fractional charge for these candidates with giant bulk band gap (up to 3.5 eV), which could facilitate the experimental verification by STM. Our approaches and proposed abundant real material candidates will greatly enrich 2D SOTIs and promote their intriguing physics research.

cond-mat.mes-hall↗