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Xiuxian Yang

Publications and source records attributed to Xiuxian Yang.

13 recordsLinked to original sources

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 Néel 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

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

Ferroelectric Antiferromagnetic Lifting of Spin-Valley Degeneracy

The generation and control of spin- and valley-polarization in antiferromagnets (AFMs) have garnered increasing attention due to their potential for enabling faster and more stable multifunctional spintronic and valleytronic memory and logic devices. However, the two primary categories of AFMs, altermagnets and TP-symmetric AFMs, either lack intrinsic valley-polarization or net spin-polarization. Here, we propose an effective approach for achieving spontaneous spin-valley polarization in TP-broken layered ferroelectric antiferromagnets (FE-AFMs). The FE-AFMs exhibit lifted spin degeneracy across the entire Brillouin zone, along with uncompensated spin density of states. They combine the benefits of spin-polarization in altermagnets with valley-polarization in TP-symmetric AFMs. Furthermore, the FE-AFMs feature layer-dependent spin-polarization, rooted in their intrinsic ferroelectric property, allowing for the flexible control over spin-valley polarization by interlayer sliding. This tunability facilitates sign-reversible and size-tunable valley Hall and Nernst effects, along with other spin-valley-dependent transport properties. Our findings are demonstrated in a broad class of TP-broken bilayer antiferromagnets such as Nb3X8 (X = Cl, Br, I), VX2 (X = S, Se), and VSi2X4 (X = N, P), underscoring the potential of FE-AFMs for advancing next-generation spin- and valley-based information technologies.

cond-mat.mes-hall

Intrinsic and extrinsic anomalous transport properties in noncollinear antiferromagnetic Mn$_3$Sn from first-principle calculations

Mn$_3$Sn has garnered significant attention due to its kagome lattice, 120$^\circ$ noncollinear antiferromagnetic order, and substantial anomalous Hall effect. In this study, we comprehensively explore intrinsic and extrinsic contributions to anomalous Hall, anomalous Nernst, and anomalous thermal Hall effects, employing first-principle calculations and group theory analysis. Comparative analysis between our theoretical results and available experimental data underscores the predominance of intrinsic mechanism in shaping anomalous transport properties at low temperatures. Specifically, Weyl fermions are identified as the primary contributors to intrinsic anomalous Hall conductivity. The significance of extrinsic mechanisms becomes evident at high temperatures, especially when the longitudinal charge conductivity falls into the dirty regime, where the side jump mechanism plays a vital role. Extrinsic contributions to anomalous transport properties are primarily influenced by the electronic states residing at the Fermi surfaces. Furthermore, anomalous transport properties exhibit periodic variations when subjected to spin rotations within the kagome plane, achievable by applying an external magnetic field. Our findings advance the understanding of anomalous transport phenomena in Mn$_3$Sn and offer insights into potential applications of noncollinear antiferromagnetic materials in spintronics and spin caloritronics.

cond-mat.mtrl-sci

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

Flat band-engineered spin-density wave and the emergent multi-$k$ magnetic state in the topological kagome metal Mn$_{3}$Sn

Magnetic kagome metals, in which topologically non-trivial band structures and electronic correlation are intertwined, have recently emerged as an exciting platform to explore exotic correlated topological phases, that are usually not found in weakly interacting materials described within the semi-classical picture of electrons. Here, via a comprehensive single-crystal neutron diffraction and first-principles density functional theory study of the archetypical topological kagome metal Mn$_3$Sn, which is also a magnetic Weyl fermion material and a promising chiral magnet for antiferromagnetic spintronics, we report the realisation of an emergent spin-density wave (SDW) order, a hallmark correlated many-body phenomenon, that is engineered by the Fermi surface nesting of topological flat bands. We further reveal that the phase transition, from the well-known high-temperature coplanar and non-collinear k = 0 inverse triangular antiferromagnetic order to a double-$k$ non-coplanar modulated incommensurate magnetic structure below $T_1$ = 280 K, is primarily driven by the SDW instability. The double-$k$ nature of this complex low-temperature magnetic order, which can be regarded as an intriguing superposition of a longitudinal SDW with a modulation wavevector k$_L$ and a transverse incommensurate helical magnetic order with a modulation wavevector k$_T$, is unambiguously confirmed by our observation of the inter-modulation high-order harmonics of the type of 2k$_L$+k$_T$. This discovery not only solves a long-standing puzzle concerning the nature of the phase transition at $T_1$, but also provides an extraordinary example on the intrinsic engineering of correlated many-body phenomena in topological matter. The identified multi-$k$ magnetic state can be further exploited for the engineering of the new modes of magnetization and chirality switching in antiferromagnetic spintronics.

cond-mat.str-el

Second-order topological magneto-optical effects in noncoplanar antiferromagnets

The second-order magneto-optical effects, represented by Voigt and Schäfer-Hubert effects, are effective methods to detect the spin textures in antiferromagnets, whereas the previous studies are usually limited to collinear antiferromagnets. In noncollinear antiferromagnets, the spin textures characterized by spin chirality have been revealed to play a critical role in many exciting physics. In particular, the first-order topological magneto-optical effects originated from scalar spin chirality have been discovered recently. In this work, using the first-principles calculations and group theory analysis, we generalize the first-order topological magneto-optical effects to the second-order cases, that is, topological Voigt and Schäfer-Hubert effects, by taking the noncoplanar 3Q spin state of $γ$-Fe$_{x}$Mn$_{1-x}$ alloy as an example. The conventional Voigt and Schäfer-Hubert effects are comparatively studied in the collinear 1Q and 2Q spin states of $γ$-Fe$_{x}$Mn$_{1-x}$ alloy. In addition, the natural linear birefringence due to crystal anisotropy is discussed in the strained 1Q, 2Q, and 3Q states, and a unique fingerprint for experimentally distinguishing the second-order topological magneto-optical effects and natural linear birefringence is identified. Our work brings a topological insight into the second-order magneto-optical effects in noncoplanar antiferromagnets and also provides $γ$-Fe$_{x}$Mn$_{1-x}$ as an attractive material platform for future experimental exploration.

cond-mat.mtrl-sci

Disorder- and Topology-Enhanced Fully Spin-Polarized Currents in Nodal Chain Spin-Gapless Semimetals

Recently discovered high-quality nodal chain spin-gapless semimetals $M$F$_3$ ($M$ = Pd, Mn) feature an ultra-clean nodal chain in the spin up channel residing right at the Fermi level and displaying a large spin gap leading to a 100\% spin-polarization of transport properties. Here, we investigate both intrinsic and extrinsic contributions to anomalous and spin transport in this class of materials. The dominant intrinsic origin is found to originate entirely from the gapped nodal chains without the entanglement of any other trivial bands. The side-jump mechanism is predicted to be negligibly small, but intrinsic skew-scattering enhances the intrinsic Hall and Nernst signals significantly, leading to large values of respective conductivities. Our findings open a new material platform for exploring strong anomalous and spin transport properties in magnetic topological semimetals.

cond-mat.mes-hall

The first- and second-order magneto-optical effects and intrinsically anomalous transport in 2D van der Waals layered magnets CrXY (X = S, Se, Te; Y = Cl, Br, I)

Recently, the two-dimensional magnetic semiconductor CrSBr has attracted considerable attention due to its excellent air-stable property and high magnetic critical temperature. Here, we systematically investigate the electronic structure, magnetocrystalline anisotropy energy, first-order magneto-optical effects (Kerr and Faraday effects) and second-order magneto-optical effects (Schafer-Hubert and Voigt effects) as well as intrinsically anomalous transport properties (anomalous Hall, anomalous Nernst, and anomalous thermal Hall effects) of two-dimensional van der Waals layered magnets CrXY (X = S, Se, Te; Y = Cl, Br, I) by using the first-principles calculations. Our results show that monolayer and bilayer CrXY (X = S, Se) are narrow band gap semiconductors, whereas monolayer and bilayer CrTeY are multi-band metals. The magnetic ground states of bilayer CrXY and the easy magnetization axis of monolayer and bilayer CrXY are confirmed by the magnetocrystalline anisotropy energy calculations. Utilizing magnetic group theory analysis, the first-order magneto-optical effects as well as anomalous Hall, anomalous Nernst, and anomalous thermal Hall effects are identified to exist in ferromagnetic state with out-of-plane magnetization. The second-order magneto-optical effects are not restricted by the above symmetry requirements, and therefore can arise in ferromagnetic and antiferromagnetic states with in-plane magnetization. The calculated results are compared with the available theoretical and experimental data of other two-dimensional magnets and some conventional ferromagnets. The present work reveals that monolayer and bilayer CrXY with superior magneto-optical responses and anomalous transport properties provide an excellent material platform for the promising applications of magneto-optical devices, spintronics, and spin caloritronics.

cond-mat.mtrl-sci

Strong magneto-optical and anomalous transport manifestations in two-dimensional van der Waals magnets Fe$_n$GeTe$_2$ ($n$ = 3, 4, 5)

Utilizing the first-principles calculations together with the group theory analysis, we systematically investigate the magnetocrystalline anisotropy energy, magneto-optical effect, and anomalous transport properties (including anomalous Hall, Nernst, and thermal Hall effects) of monolayer and bilayer Fe$_n$GeTe$_2$ ($n$ = 3, 4, 5). The monolayer Fe$_n$GeTe$_2$ ($n$ = 3, 4, 5) exhibits the out-of-plane, in-plane, and in-plane ferromagnetic orders with considerable magnetocrystalline anisotropy energies of -3.17, 4.42, and 0.58 meV/f.u., respectively. Ferromagnetic order is predicted in bilayer Fe$_4$GeTe$_2$ while antiferromagnetic order prefers in bilayer Fe$_3$GeTe$_2$ and Fe$_5$GeTe$_2$. The group theory analysis reveals that in addition to monolayer ferromagnetic Fe$_n$GeTe$_2$ ($n$ = 3, 4, 5), the magneto-optical and anomalous transport phenomena surprisingly exist in bilayer antiferromagnetic Fe$_5$GeTe$_2$, which is much rare in realistic collinear antiferromagnets. If spin magnetic moments of monolayer and bilayer Fe$_n$GeTe$_2$ are reoriented from the in-plane to out-of-plane direction, the magneto-optical and anomalous transport properties enhance significantly, presenting strong magnetic anisotropy. We also demonstrate that the anomalous Hall effect decreases with the temperature increases. The gigantic anomalous Nernst and thermal Hall effects are found in monolayer and bilayer ferromagnetic Fe$_n$GeTe$_2$, and the largest anomalous Nernst and thermal Hall conductivities, respectively, of -3.31 A/Km and 0.22 W/Km at 130 K are observed in bilayer ferromagnetic Fe$_4$GeTe$_2$. Especially, bilayer antiferromagnetic Fe$_5$GeTe$_2$ exhibits large zero-temperature anomalous Hall conductivity of 2.63 e$^2$/h as well as anomalous Nernst and thermal Hall conductivities of 2.76 A/Km and 0.10 W/Km at 130 K, respectively.

cond-mat.mtrl-sci

Electrically Controllable Crystal Chirality Magneto-Optical Effects in Collinear Antiferromagnets

The spin chirality, created by magnetic atoms, has been comprehensively understood to generate and control the magneto-optical effects. In comparison, the role of the crystal chirality that relates to nonmagnetic atoms has received much less attention. Here, we theoretically discover the crystal chirality magneto-optical (CCMO) effects, which depend on the chirality of crystal structures that originates from the rearrangement of nonmagnetic atoms. We show that the CCMO effects exist in many collinear antiferromagnets, such as RuO$_{2}$ and CoNb$_{3}$S$_{6}$, which has a local and global crystal chirality, respectively. The key character of the CCMO effects is the sign change if the crystal chirality reverses. The magnitudes of the CCMO spectra can be effectively manipulated by reorienting the Néel vector with the help of an external electric field, and the spectral integrals are found to be proportional to magnetocrystalline anisotropy energy.

cond-mat.mtrl-sci

Tunable magneto-optical effect, anomalous Hall effect and anomalous Nernst effect in two-dimensional room-temperature ferromagnet $1T$-CrTe$_2$

Utilizing the first-principles density functional theory calculations together with group theory analyses, we systematically investigate the spin order-dependent magneto-optical effect (MOE), anomalous Hall effect (AHE), and anomalous Nernst effect (ANE) in a recently discovered two-dimensional room-temperature ferromagnet $1T$-CrTe$_2$. We find that the spin prefers an in-plane direction by the magnetocrystalline anisotropy energy calculations. The MOE, AHE, and ANE display a period of $2π/3$ when the spin rotates within the atomic plane, and they are forbidden if there exists a mirror plane perpendicular to the spin direction. By reorienting the spin from in-plane to out-of-plane direction, the MOE, AHE, and ANE are enhanced by around one order of magnitude. Moreover, we establish the layer-dependent magnetic properties for multilayer $1T$-CrTe$_2$ and predict antiferromagnetism and ferromagnetism for bilayer and trilayer $1T$-CrTe$_2$, respectively. The MOE, AHE, and ANE are prohibited in antiferromagnetic bilayer $1T$-CrTe$_2$ due to the existence of the spacetime inversion symmetry, whereas all of them are activated in ferromagnetic trilayer $1T$-CrTe$_2$ and the MOE is significantly enhanced compared to monolayer $1T$-CrTe$_2$. Our results show that the magneto-optical and anomalous transports proprieties of $1T$-CrTe$_2$ can be effectively modulated by altering spin direction and layer number.

cond-mat.mtrl-sci

Superhigh thermoelectric figure of merit in silver halides AgCl and AgBr from first principles

Searching for the high-performance thermoelectric (TE) materials has always been a long-held dream in the thermoelectricity field. Recently, it is found in experiments that the largest figure of merit ZT of $2.6$ can be reached in SnSe crystals at 923 K and Cu2Se sample at 850 K, which arouses the enormous interest of seeking high-ZT materials. Based on first-principle calculations and Boltzman transport equation (BTE), we report in this letter that silver halides (AgCl and AgBr) in rocksalt structure have excellent TE performances. A superhigh ZT of about 7.0 at mid-temperature (~600K) is obtained in the p-type doped AgCl and AgBr crystals, which far exceeds the ZT values of all current bulk TE materials. This record-breaking ZT value is attributed to the ultralow intrinsic lattice thermal conductivity κ_L (e.g. κ_L ~0.10 and 0.09 Wm^{-1}K^{-1} for AgCl and AgBr at 600 K, respectively). Our results may be a feat that could revolutionize the field of the heat energy conversion.

cond-mat.mtrl-sci