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Gui-Bin Liu

Publications and source records attributed to Gui-Bin Liu.

At least 19 recordsLinked to original sources

Generalized Space Groups from Internal Configuration Spaces

We develop a unified construction of generalized space groups for crystals with unconventional internal degrees of freedom. Starting from the full group $G_P$ of allowed internal transformations and the stabilizer $P$ of a reference object, we determine the pointwise and setwise symmetries, $J$ and $K$, of the allowed configuration set. Goursat's lemma then couples the internal quotient $K/J$ to a spatial quotient. The framework includes ordinary, magnetic, spin, and color space groups as special cases. As an example, we consider a dodecahedral object with $P=I\simeq A_5$, for which we obtain the nontrivial pair $T\triangleleft O$ with $O/T\simeq\mathbb Z_2$. The resulting generalized space group hosts a point node with topological charge $|C|=12$.

cond-mat.mtrl-sci

Nonmagnetic-magnetic Transitions in Rutile RuO2

Rutile RuO$_2$ has recently attracted great interest, as its magnetic ground state remains controversial. Experimental studies have reported either nonmagnetic (NM) or altermagnetic (AM) ground states in different crystalline samples of RuO$_2$, highlighting the need for a reasonable explanation to resolve this contradiction. In this study, density functional theory calculations are performed to reveal the correlation-sensitive and strain-dependent magnetism of bulk RuO$_2$. On one hand, multiple AM phases with different magnitudes of the spin magnetic moment are identified in the Hubbard parameter space for RuO$_2$. On the other hand, when appropriate strains that significantly change the crystal cell volume are applied, the ground state of RuO$_2$ can undergo transitions between the NM state (with no spin splitting) and the magnetic states (with spin splitting in the band structure). These findings not only demonstrate intriguing physics in 4\textit{\textit{d}}-electron-correlated RuO$_2$, but also retain its potential for spintronic applications.

cond-mat.mtrl-sci

Spin layer groups and their corepresentations

Spin layer groups are the crystallographic symmetry groups with a periodic plane, and their symmetry operations are inherited from three-dimensional (3D) spin space groups. However, the direct application of 3D symmetry groups to two-dimensional systems is often inadequate due to anisotropic axes and dimensional reduction. In this work, we systematically classify inequivalent spin layer groups and analytically derive their irreducible corepresentations. This classification establishes a foundational framework for investigating symmetry-protected properties and novel quantum states in low-dimensional magnetic materials.

cond-mat.mtrl-sci

Layer-mediated tuning of spin and valley physics in stacked tetragonal altermagnetic bilayers

As an emerging magnetic phase, altermagnets (AMs) with collinear compensated magnetism in real space and alternating spin splitting in the band structure have attracted widespread attention. Here, based on first-principles calculations, we demonstrate that the layer stacking imposes symmetry constraints on the spin and valley degrees of freedom (DOFs) in an AM bilayer composed of two tetragonal altermagnetic monolayers, thereby enabling the tuning of these DOFs through interlayer sliding as well as by an external electric field. Using several representative AM bilayers, we reveal that the [C2||P] and [C2||Mz] symmetries intrinsically enforce spin degeneracy, while the coupling between spin and layer DOFs establishes a general framework for achieving electric field control of spin states. Appropriate interlayer sliding breaks the [C2||Md] symmetry of AM bilayers, thereby giving rise to a spontaneous valley splitting and driving a transition to a fully compensated ferrimagnetic state. Furthermore, owing to the tunable valley splitting induced by interlayer sliding, enhanced tunneling magnetoresistance (TMR) can be realized by AM bilayers. This work highlights the intrinsic correlation among spin, valley, and layer DOFs, offering symmetry-based design principles for layer-based spintronic and valleytronic devices.

cond-mat.mtrl-sci

Giant Magneto-Optical Effects in Two-Dimensional Flat-Band Antiferromagnets

In this work, we reveal giant magneto-optical responses in two-dimensional(2D) antiferromagnets with nearly flat electronic bands, based on first-principles calculations and group-theoretical analysis. We identify a record-large second-order magneto-optical Schafer-Hubert(SH) effect, featuring a polarization rotation angle of 28 degree, in monolayer antiferromagnetic RuOCl2, driven by flatband-enhanced interband optical transitions. Both the valence and conduction bands exhibit pronounced directional flatness, giving rise to highly anisotropic optical absorption and broadband hyperbolic frequency windows spanning the entire visible spectrum. This anisotropy leads to an exceptionally strong linear dichroism (LD) reaching 50%, far exceeding values reported in other 2D magnetic systems. Remarkably, the giant SH effect and LD appear at distinct photon energies, reflecting a momentum-direction-dependent crossover between flat and dispersive bands. Both responses are further amplified with increasing RuOCl2 film thickness. Our results establish flat-band antiferromagnets as a fertile platform for realizing giant nonlinear magneto-optical effects and open new avenues for 2D opto-spintronic device applications.

cond-mat.mtrl-sci

Mirror real Chern insulator in two and three dimensions

A real Chern insulator (RCI) featuring a real Chern number and a second-order boundary mode appears in a two-dimensional (2D) system with the space-time inversion symmetry (PT ). Here, we propose a kind of RCI: mirror real Chern insulator (MRCI) which emerges from the system having additional horizontal mirror symmetry Mz. The MRCI generally is characterized by two independent real Chern numbers, respectively defined in the two mirror subsystems of the system. Hence, the MRCI may host the second-order boundary modes different from the conventional RCI. We show that for spinless systems, the definition of the MRCI is straightforward, as PT keeps each mirror subsystem invariant. For the spinful systems with both PT and Mz, the real Chern number for the total system remain well defined, as MzPT = C2zT , and (C2zT )2= 1. However, since C2zT exchanges the two mirror subsystems, the definition of the MRCI in spinful systems requires the help of projective symmetry algebra. We also discuss the MRCIs in 3D systems, where the MRCI is defined on certain mirror-invariant 2D planes. Compared with its 2D counterpart, the 3D MRCI can exhibit more abundant physics when the systems have additional nonsymmorphic operators. Several concrete MRCI models including 2D and 3D, spinless and spinful models are constructed to further demonstrate our ideas.

cond-mat.mtrl-sci

Giant Tunability of Intersubband Transitions and Quantum Hall Quartets in Few-Layer InSe Quantum Wells

A two-dimensional (2D) quantum electron system is characterized by the quantized energy levels, or subbands, in the out-of-plane direction. Populating higher subbands and controlling the inter-subband transitions have wide technological applications such as optical modulators and quantum cascade lasers. In conventional materials, however, the tunability of intersubband spacing is limited. Here we demonstrate electrostatic population and characterization of the second subband in few-layer InSe quantum wells, with giant tunability of its energy, population, and spin-orbit coupling strength, via the control of not only layer thickness but also out-of-plane displacement field. A modulation of as much as 350% or over 250 meV is achievable, underscoring the promise of InSe for tunable infrared and THz sources, detectors and modulators.

cond-mat.mes-hall

Intrinsic and extrinsic anomalous transport properties of Heusler ferromagnets Fe$_2$CoAl and Fe$_2$NiAl from first principles

Recently, Heusler ferromagnets have been found to exhibit unconventional anomalous electric, thermal, and thermoelectric transport properties. In this study, we employed first-principles density functional theory calculations to systematically investigate both intrinsic and extrinsic contributions to the anomalous Hall effect (AHE), anomalous Nernst effect (ANE), and anomalous thermal Hall effect (ATHE) in two Heusler ferromagnets: Fe$_2$CoAl and Fe$_2$NiAl. Our analysis reveals that the extrinsic mechanism originating from disorder dominates the AHE and ATHE in Fe$_2$CoAl , primarily due to the steep band dispersions across the Fermi energy and corresponding high longitudinal electronic conductivity. Conversely, the intrinsic Berry phase mechanism, physically linked to nearly flat bands around the Fermi energy and gapped by spin-orbit interaction band crossings, governs the AHE and ATHE in Fe$_2$NiAl. With respect to ANE, both intrinsic and extrinsic mechanisms are competing in Fe$_2$CoAl as well as in Fe$_2$NiAl. Furthermore, Fe$_2$CoAl and Fe$_2$NiAl exhibit tunable and remarkably pronounced anomalous transport properties. For instance, the anomalous Nernst and anomalous thermal Hall conductivities in Fe$_2$NiAl attain giant values of 8.29 A/Km and 1.19 W/Km, respectively, at room temperature. To provide a useful comparison, we also thoroughly investigated the anomalous transport properties of Co$_2$MnGa. Our findings suggest that Heusler ferromagnets Fe$_2$CoAl and Fe$_2$NiAl are promising candidates for spintronics and spin-caloritronics applications.

cond-mat.mtrl-sci

Triply degenerate nodal line and tunable contracted-drumhead surface state in a tight-binding model

The study of topological semimetals has been extended to more general topological nodal systems such as metamaterials and artificial periodic structures. Among various nodal structures, triply degenerate nodal line (TNL) is rare and hence lack of attention. In this work, we have proposed a simple tight-binding model which hosts a topological non-trivial TNL. This TNL not only has the drumhead surface states as usual nodal line systems, but also has surface states which form a contracted-drumhead shape. And the shape and area of this contracted-drumhead can be tuned by the hopping parameters of the model. This provides an effective way to modulate surface states as well as their density of states, which can be important in future applications of topological nodal systems.

cond-mat.mtrl-sci

Giant Magneto-Optical Schäfer-Hubert Effect in Two-Dimensional van der Waals Antiferromagnets \textit{M}PS$_3$ (\textit{M}=Mn, Fe, Ni)

The recent discovery of long-range magnetic order in atomically thin films has triggered particular interest in two-dimensional (2D) van der Waals (vdW) magnetic materials. In this paper, we perform a systematic theoretical study of the magneto-optical Schäfer-Hubert effect (MOSHE) in 2D vdW antiferromagnetic \textit{M}PS$_3$ (\textit{M} = Mn, Fe, Ni) with multifold intralayer and interlayer magnetic orders. The formula for evaluating the MOSHE in 2D magnets is derived by considering the influence of a non-magnetic substrate. The MOSHE of monolayer and bilayer \textit{M}PS$_3$ are considerably large ($>2^{\circ}$), originating from the strong anisotropy of in-plane optical conductivity. The Schäfer-Hubert rotation angles are surprisingly insensitive to the orientations of the Néel vector, while the Schäfer-Hubert ellipticities are identified to be a good criterion to distinguish different interlayer magnetic orders. Our work establishes a theoretical framework for exploring novel 2D vdW magnets and facilitates the promising applications of the 2D \textit{M}PS$_3$ family in antiferromagnetic nanophotonic devices.

cond-mat.mtrl-sci

MSGCorep: A package for corepresentations of magnetic space groups

Motivated by easy access to complete corepresentation (corep) data of all the 1651 magnetic space groups (MSGs) in three-dimensional space, we have developed a Mathematica package MSGCorep to provide an offline database of coreps and various functions to manipulate them, based on our previous package SpaceGroupIrep. One can use the package MSGCorep to obtain the elements of any MSG and magnetic little group, to calculate the multiplication of group elements, to obtain the small coreps at any k-point and full coreps of any magnetic k-star for any MSG and show them in a user-friendly table form, to calculate and show the decomposition of direct products of full coreps between any two specified magnetic k-stars, and to determine the small coreps of energy bands. Both single-valued and double-valued coreps are supported. In addition, the 122 magnetic point groups (MPGs) and their coreps are also supported by this package. To the best of our knowledge, MSGCorep is the first package that is able to calculate the direct product of full coreps for any MSG and able to determine small coreps of energy bands for general purpose. In a word, the MSGCorep package is an offline database and tool set for MSGs, MPGs, and their coreps, and it is very useful to study the symmetries in magnetic and nonmagnetic materials.

cond-mat.mtrl-sci

Encyclopedia of emergent particles in 528 magnetic layer groups and 394 magnetic rod groups

We present a systematic classification of emergent particles in all 528 magnetic layer groups and 394 magnetic rod groups, which describe two-dimensional and one-dimensional crystals respectively. Our approach is via constructing a correspondence between a given magnetic layer/rod group and one of the magnetic space group, such that all irreducible representations of the layer/rod group can be derived from those of the corresponding space group. Based on these group representations, we explicitly construct the effective models for possible band degeneracies and identify all emergent particles, including both spinless and spinful cases. We find that there are six kinds of particles protected by magnetic layer groups and three kinds by magnetic rod groups. Our work provides a useful reference for the search and design of emergent particles in lower dimensional crystals.

cond-mat.mtrl-sci

MagneticKP: A package for quickly constructing $\boldsymbol{k}\cdot\boldsymbol{p}$ models of magnetic and non-magnetic crystals

We propose an efficient algorithm to construct $\boldsymbol{k}\cdot \boldsymbol{p}$ effective Hamiltonians, which is much faster than the previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package applies to both single-valued (spinless) and double-valued (spinful) cases, and it works for both magnetic and nonmagnetic systems. By interfacing with SpaceGroupIrep or MSGCorep packages, it can directly output the $\boldsymbol{k}\cdot \boldsymbol{p}$ Hamiltonian around arbitrary momentum and expanded to arbitrary order in $k$.

cond-mat.mtrl-sci

Systematic investigation of emergent particles in type-III magnetic space groups

In three-dimensional (3D) crystals, emergent particles arise when two or multiple bands contact and form degeneracy (band crossing) in the Brillouin zone. Recently a complete classification of emergent particles in 3D nonmagnetic crystals, which described by the type-II magnetic space groups (MSGs), has been established. However, a systematic investigation of emergent particles in magnetic crystals has not yet been performed, due to the complexity of the symmetries of magnetically ordered structures. Here, we address this challenging task by exploring the possibilities of the emergent particles in the 674 type-III MSGs. Based on effective k.p Hamiltonian and our classification of emergent particles [Yu et al., Sci. Bull. 67, 375 (2022) DOI:10.1016/j.scib.2021.10.023], we identify all possible emergent particles, including spinful and spinless, essential and accidental particles in the type-III MSGs. We find that all emergent particles in type-III MSGs also exist in type-II MSGs, with only one exception, i.e. the combined quadratic nodal line and nodal surface (QNL/NS). Moreover, tabulations of the emergent particles in each of the 674 type-III MSGs, together with the symmetry operations, the small corepresentations, the effective k.p Hamiltonians, and the topological character of these particles, are explicitly presented. Remarkably, combining this work and our homemade SpaceGroupIrep and MSGCorep packages will provide an effcient way to search topological magnetic materials with novel quasiparticles.

cond-mat.mtrl-sci

A phonon irreducible representations calculator

The irreducible representation of band structure is important for physical properties. Based on phonopy and recently developed SpaceGroupIrep package, we developed a package PhononIrep, which can get the band irreducible representation for arbitrary $\boldsymbol{k}$ point at first-principles level. As an application, we for the first time predict the cubic crossing Dirac point can exist in conventional crystal phonon systems X$_3$Y (X=Ti, Nb, Ta, Y=Au, Sb). We hope this package will facilitate phonon research in the future.

cond-mat.mtrl-sci

Encyclopedia of emergent particles in type-IV magnetic space groups

The research on emergent particles in condensed matters has been attracting tremendous interest, and recently it is extended to magnetic systems. Here, we study the emergent particles stabilized by the symmetries of type-IV magnetic space groups (MSGs). Type-IV MSGs feature a special time reversal symmetry $\{\mathcal{T}|\boldsymbol{t}_0\}$, namely, the time reversal operation followed by a half lattice translation, which significantly alters the symmetry conditions for stabilizing the band degeneracies. In this work, based on symmetry analysis and modeling, we present a complete classification of emergent particles in type-IV MSGs by studying all possible (spinless and spinful, essential and accidental) particles in each of the 517 type-IV MSGs. Particularly, the detailed correspondence between the emergent particles and the type-IV MSGs that can host them are given in easily accessed interactive tables, where the basic information of the emergent particles, including the symmetry conditions, the effective Hamiltonian, the band dispersion and the topological characters can be found. According to the established encyclopedia, we find that several emergent particles that are previously believed to exist only in spinless systems will occur in spinful systems here, and vice versa, due to the $\{{\cal T}|\boldsymbol{t}_{0}\}$ symmetry. Our work not only deepens the understanding of the symmetry conditions for realizing emergent particles but also provides specific guidance for searching and designing materials with target particles.

cond-mat.mtrl-sci

Encyclopedia of emergent particles in three-dimensional crystals

The past decade has witnessed a surge of interest in exploring emergent particles in condensed matter systems. Novel particles, emerged as excitations around exotic band degeneracy points, continue to be reported in real materials and artificially engineered systems, but so far, we do not have a complete picture on all possible types of particles that can be achieved. Here, via systematic symmetry analysis and modeling, we accomplish a complete list of all possible particles in time reversal-invariant systems. This includes both spinful particles such as electron quasiparticles in solids, and spinless particles such as phonons or even excitations in electric-circuit and mechanical networks. We establish detailed correspondence between the particle, the symmetry condition, the effective model, and the topological character. This obtained encyclopedia concludes the search for novel emergent particles and provides concrete guidance to achieve them in physical systems.

cond-mat.mes-hall

MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials

We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in each Wyckoff positions. Some useful functions including getting the matrix expression for symmetry operators, manipulating the energy band structure by parameters and interfacing with other software are also developed. MagneticTB can help to investigate the physical properties in both magnetic and non-magnetic system, especially for topological properties.

cond-mat.mtrl-sci