arXiv subjects

Yan Sun

Publications and source records attributed to Yan Sun.

At least 235 records · Page 13Linked to original sources

arXiv2021

Three-Dimensional Real Space Invariants, Obstructed Atomic Insulators and A New Principle for Active Catalytic Sites

Topologically trivial insulators come in two kinds: atomic, where the Wannier charge centers (WCCs) are localized on the atoms, and obstructed atomic, where the WCCs are located away from the atoms. The latter, which can exhibit interesting surface states and possibly have much larger band gaps than the topological insulators, have so far not been classified in three-dimensional (3D) crystalline materials. In this paper, we developed the 3D real space invariants (RSIs) for the 1651 Shubnikov space groups with the spin-orbit coupling and provide the full classification of 3D obstructed atomic insulators (OAIs) by the RSIs. We then apply the theory to the entire database of materials on the Topological Quantum Chemistry website and Topological Magnetic Materials website, obtaining all the OAIs so far existing in nature. We find that, out of the 34013 paramagnetic and 296 magnetic topologically trivial insulators, there are 3383 paramagnetic and 30 magnetic OAIs. All of them present a filling anomaly under certain open-boundary conditions and exhibit obstructed surface states (OSSs). We further refine the atomic insulator concept to obtain the orbital-selected OAIs (OOAIs), where the WCC of the system is located at a Wyckoff position occupied by an atom but forms a symmetric representation that does not belong to the outer-shell electrons of the given atom. In such a way, we obtain a further 121 OOAIs. Furthermore, we analyze the catalytic properties of one of the OAIs in a "proof of principle" experiment. By using the single crystal of 2H-MoS2 as a hydrogen evolution catalyst, we directly prove that the catalytic activities arise from the surfaces with OSSs. Additional potential applications of the 3D RSIs and OAIs in, for example, electrochemistry, asymmetric catalysis, superconductivity, and Josephson diode will be discussed.

cond-mat.mtrl-sci↗

arXiv2021

Obstructed surface states as the origin of catalytic activity in inorganic heterogeneous catalysts

The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given catalysts, which still remains a challenge. Here we describe a novel method to identify new catalysts based on searching for crystalline symmetry-protected obstructed atomic insulators (OAIs) that have metallic surface states on otherwise semiconducting or insulating compounds. The Wannier charge centers in OAIs are pinned by symmetries at some empty Wyckoff positions so that surfaces that accommodate these sites are guaranteed to have metallic obstructed surface states (OSSs). Beyond the well-studied 2H-MoS2, we further verified our theory on the catalysts, 2H-MoTe2, and 1T'-MoTe2, whose catalytic active sites are consistent with our calculations of obstructed Wannier charge centers (OWCCs) and OSSs. In addition, we have predicted the location of catalytic active sites and confirmed these predictions by exploring the hydrogen evolution reaction on NiPS3 bulk single crystals, which we find to be one of the most promising new catalysts with high activity and, moreover, of low cost. Most importantly, we successfully identified several high-efficient catalysts just by considering the number of OWCCs and the crystal symmetry of the OAIs. Using the real space invariant theory and high-throughput computational methods applied to a database of 34013 topologically trivial insulators, we have identified 1788 unique OAIs (3383 ICSDs), of which 465 are potential high-quality catalysts for heterogeneous reactions. The Miller indices of the active surfaces are also obtained. Our new methodology will facilitate and accelerate the discovery of new catalysts for a wide range of heterogeneous redox reactions, where sustainability, toxicity, and cost must be considered.

cond-mat.mtrl-sci↗

arXiv2021

Feedback from $γ$~Cassiopeiae: Large Expanding Cavity, Accelerating Cometary Globules, and Peculiar X-ray Emission

We present wide-field multi-wavelength observations of $γ$ Cassiopeiae (or $γ$~Cas for short) in order to study its feedback toward the interstellar environment. A large expanding cavity is discovered toward $γ$~Cas in the neutral hydrogen (HI) images at a systemic velocity of about -10 km/s. The measured dimension of the cavity is roughly 2.0 deg $\times$ 1.4 deg (or 6.0 pc $\times$ 4.2 pc at a distance of 168 pc), while the expansion velocity is about 5.0$\pm$0.5 km/s. The CO observations reveal systematic velocity gradients in IC63 (about 20 km/s/pc) and IC59 (about 30 km/s/pc), two cometary globules illuminated by $γ$~Cas, proving fast acceleration of the globules under stellar radiation pressure. The gas kinematics indicate that the cavity is opened by strong stellar wind, which has high potential to lead to the peculiar X-ray emission observed in $γ$~Cas. Our result favors a recent new scenario that emphasizes the roles of stellar wind and binarity in the X-ray emission of the $γ$~Cas stars.

astro-ph.SR↗

arXiv2021

Topology and symmetry of circular photogalvanic effect in the chiral multifold semimetals: a review

The circular photogalvanic effect (CPGE) is the only possible quantized signal in Chiral Weyl and multi-fold semimetals with inversion and mirror symmetries broken. Here, we review CPGE in the chiral multifold semimetals in terms of classification of CPGE tensor, the quantization of CPGE from k.p effective model and topological semimetal RhSi family. Firstly, we give complete symmetric analysis of CPGE tensors for all nonmagnetic point groups, and get a table classifying matrix of response tensors. Secondly, the CPGE becomes a quantized response in the noncentrosymmetric topological semimetals, and depends on the Chern number of multifold fermions. Based on k.p effective model with linear dispersion, detailed derivations about the quantization of CPGE are given. Finally, according to ab-initio analysis for the quantized CPGE based on noninteracting electronic structures, we review previous reports and make new calculations for the chiral topological semimetals in RhSi family, which can be separated into two groups. The first group, including RhSi, PtAl and CoSi, can be the promising candidates to exhibit a quantized CPGE trace, while the second group includes PdGa, PtGa and RhSn without a quantization.

cond-mat.mtrl-sci↗

arXiv2021

Giant anomalous Nernst signal in the antiferromagnet YbMnBi2

Searching for a high anomalous Nernst effect (ANE) is crucial for thermoelectric energy conversion applications because the associated unique transverse geometry facilitates module fabrication. Topological ferromagnets with large Berry curvatures show high ANEs; however, they face drawbacks such as strong magnetic disturbances and low mobility due to high magnetization. Herein, we demonstrate that YbMnBi2, a canted antiferromagnet, has a large ANE conductivity of ~10 Am-1K-1 that surpasses the common high values (i.e. 3-5 Am-1K-1) observed so far in ferromagnets. The canted spin structure of Mn guarantees a nonzero Berry curvature but generates only a weak magnetization three orders of magnitude lower than that of general ferromagnets. The heavy Bi with a large spin-orbit coupling enables a high ANE and low thermal conductivity, whereas its highly dispersive px/y orbitals ensure low resistivity. The high anomalous transverse thermoelectric performance and extremely small magnetization makes YbMnBi2 an excellent candidate for transverse thermoelectrics.

cond-mat.mtrl-sci↗

arXiv2021

Quasi-quantized Hall response in bulk InAs

The quasi-quantized Hall effect (QQHE) is the three-dimensional (3D) counterpart of the integer quantum Hall effect (QHE),exhibited only by two-dimensional (2D) electron systems. It has recently been observed in layered materials, consisting of stacks of weakly coupled 2D platelets that are yet characterized by a 3D anisotropic Fermi surface. However, it is predicted that the quasi-quantized 3D version of the 2D QHE should occur in a much broader class of bulk materials, regardless of the underlying crystal structure. Here, we compare the observation of quasi-quantized plateau-like features in the Hall conductivity of then-type bulk semiconductor InAs with the predictions for the 3D QQHE in presence of parabolic electron bands. InAs takes form of a cubic crystal without any low-dimensional substructure. The onset of the plateau-like feature in the Hall conductivity scales with $\sqrt{2/3}k_{F}^{z}/π$ in units of the conductance quantum and is accompanied by a Shubnikov-de Haas minimum in the longitudinal resistivity, consistent wit the results of calculations. This confirms the suggestion that the 3D QQHE may be a generic effect directly observable in materials with small Fermi surfaces, placed in sufficiently strong magnetic fields

cond-mat.mes-hall↗

arXiv2021

Anisotropic Nodal-Line-Derived Large Anomalous Hall Conductivity in ZrMnP and HfMnP

The nontrivial band structure of semimetals has attracted substantial research attention in condensed matter physics and materials science in recent years owing to its intriguing physical properties. Within this class, a group of non-trivial materials known as nodal-line semimetals is particularly important. Nodal-line semimetals exhibit the potential effects of electronic correlation in nonmagnetic materials, whereas they enhance the contribution of the Berry curvature in magnetic materials, resulting in high anomalous Hall conductivity (AHC). In this study, two ferromagnetic compounds, namely ZrMnP and HfMnP, are selected, wherein the abundance of mirror planes in the crystal structure ensures gapped nodal lines at the Fermi energy. These nodal lines result in one of the largest AHC values of 2840 ohm^-1cm^-1, with a high anomalous Hall angle of 13.6 % in these compounds. First-principles calculations provide a clear and detailed understanding of nodal line-enhanced AHC. Our finding suggests a guideline for searching large AHC compounds.

cond-mat.mtrl-sci↗

arXiv2021

A Morphological Classification of 18190 Molecular Clouds Identified in $^{12}$CO Data from the MWISP Survey

We attempt to visually classify the morphologies of 18190 molecular clouds, which are identified in the $^{12}$CO(1-0) spectral line data over $\sim$ 450 deg$^{2}$ of the second Galactic quadrant from the Milky Way Imaging Scroll Painting project (MWISP). Using the velocity-integrated intensity maps of the $^{12}$CO(1-0) emission, molecular clouds are first divided into unresolved and resolved ones. The resolved clouds are further classified as non-filaments or filaments. Among the 18190 molecular clouds, $\sim$ 25 $\%$ are unresolved, $\sim$ 64$\%$ are non-filaments, and $\sim$ 11$\%$ are filaments. In the terms of the integrated flux of $^{12}$CO(1-0) spectra of the whole 18190 molecular clouds, $\sim$ 90$\%$ are from filaments, $\sim$ 9$\%$ are from non-filaments, and the rest $\sim$ 1$\%$ are from unresolved sources. Although non-filaments are dominant in the number of the discrete molecular clouds, filaments are the main contributor of $^{12}$CO emission flux. We also present the number distributions of physical parameters of the molecular clouds in our catalog, including their angular sizes, velocity spans, peak intensities of $^{12}$CO(1-0) emission, and $^{12}$CO(1-0) total fluxes. We find that there is a systematic difference between the angular sizes of the non-filaments and filaments, with the filaments tending to have larger angular scales. The H$_{2}$ column densities of them are not significantly different. We also discuss the observational effects, such as those induced by the finite spatial resolution, beam dilution and line-of-sight projection, on the morphological classification of molecular clouds in our sample.

astro-ph.GA↗

arXiv2021

A wide-field CO survey towards the California Molecular Filament

We present the survey of $^{12}$CO/$^{13}$CO/C$^{18}$O (J=1-0) toward the California Molecular Cloud (CMC) within the region of 161.75$^{\circ} \leqslant l \leqslant$ 167.75$^{\circ}$,-9.5$^{\circ} \leqslant b \leqslant $-7.5$^{\circ}$, using the Purple Mountain Observatory (PMO) 13.7 m millimeter telescope. Adopting a distance of 470 pc, the mass of the observed molecular cloud estimated from $^{12}$CO, $^{13}$CO, and C$^{18}$O is about 2.59$\times$10$^{4}$ M$_\odot$, 0.85$\times$10$^{4}$ M$_\odot$, and 0.09$\times$10$^{4}$ M$_\odot$, respectively. A large-scale continuous filament extending about 72 pc is revealed from the $^{13}$CO images. A systematic velocity gradient perpendicular to the major axis appears and is measured to be $\sim$ 0.82 km s$^{-1}$ pc$^{-1}$. The kinematics along the filament shows an oscillation pattern with a fragmentation wavelength of $\sim$ 2.3 pc and velocity amplitude of $\sim$ 0.92 km s$^{-1}$, which may be related with core-forming flows. Furthermore, assuming an inclination angle to the plane of the sky of 45$^{\circ}$, the estimated average accretion rate is $\sim$ 101 M$_\odot$ Myr$^{-1}$ for the cluster LkH$α$ 101 and $\sim$ 21 M$_\odot$ Myr$^{-1}$ for the other regions. In the C$^{18}$O observations, the large-scale filament could be resolved into multiple substructures and their dynamics are consistent with the scenario of filament formation from converging flows. Approximately 225 C$^{18}$O cores are extracted, of which 181 are starless cores. Roughly 37$\%$ (67/181) of the starless cores have $α_{\text{vir}}$ less than 1. Twenty outflow candidates are identified along the filament. Our results indicate active early-phase star formation along the large-scale filament in the CMC region.

astro-ph.GA↗

arXiv2021

Improved Measurements of Molecular Cloud Distances Based on Global Search

The principle of the background-eliminated extinction-parallax (BEEP) method is examining the extinction difference between on- and off-cloud regions to reveal the extinction jump caused by molecular clouds, thereby revealing the distance in complex dust environments. The BEEP method requires high-quality images of molecular clouds and high-precision stellar parallaxes and extinction data, which can be provided by the Milky Way Imaging Scroll Painting (MWISP) CO survey and the Gaia DR2 catalog, as well as supplementary AV extinction data. In this work, the BEEP method is further improved (BEEP-II) to measure molecular cloud distances in a global search manner. Applying the BEEP-II method to three regions mapped by the MWISP CO survey, we collectively measured 238 distances for 234 molecular clouds. Compared with previous BEEP results, the BEEP-II method measures distances efficiently, particularly for those molecular clouds with large angular size or in complicated environments, making it suitable for distance measurements of molecular clouds in large samples.

astro-ph.GA↗

arXiv2021

Examinations of CO completeness based on three independent CO surveys

We report the global properties recovered by an ongoing CO survey of the Milky Way Imaging Scroll Painting (MWISP) toward the Galactic outskirts. %To better understand the observational biases, Our results are also compared to those extracted by a uniform decomposition method from the CfA 1.2 m CO survey and the FCRAO 14 m outer Galaxy survey (OGS). We find that more extended and unseen structures are present in the MWISP data. The total flux across the disk recovered by the MWISP survey is 1.6 times larger than those recovered by the CfA and OGS surveys in the case of the same resolution. The discrepancies are scaling with distance. For example, in the outermost OSC arm, the flux ratios for MWISP-to-CfA and MWISP-to-OGS increase up to 43.8 and 7.4, respectively. Nonetheless, the census of molecular gas in our Galaxy is still far from complete by the MWISP, with flux completeness of $<$58%. The total mass ratios of the tabulated molecular clouds between different surveys are similar to the CO flux ratio. The application of these ratios to the total H$_{\rm 2}$ mass of our Galaxy yields a correction factor of at least 1.4, meaning that the H$_{\rm 2}$ mass of our Galaxy should be at least 40% more massive than previously determined. Including the completeness correction, an even more significant fraction of the matter should be contributed by baryonic matter. The mass spectrum in the outer Galactic plane is better described by a non-truncating power-law with $γ$=$-$1.83$\pm$0.05, and an upper mass of $M_0$=(1.3$\pm$0.5)$\times$10$^{\rm 6}$ $M_\odot$.

astro-ph.GA↗

arXiv2021

Spin Hall effect emerging from a chiral magnetic lattice without spin-orbit coupling

The spin Hall effect (SHE), which converts a charge current into a transverse spin current, has long been believed to be a phenomenon induced by the spin--orbit coupling. Here, we propose an alternative mechanism to realize the intrinsic SHE through a chiral magnetic structure that breaks the spin rotation symmetry. No spin--orbit coupling is needed even when the scalar spin chirality vanishes, different from the case of the topological Hall effect. In known chiral antiferromagnetic compounds Mn$_3X$ ($X=$ Ga, Ge, and Sn), for example, we indeed obtain large spin Hall conductivities based on \textit{ab initio} calculations. Apart further developing the conceptual understanding of the SHE, our work suggests an alternative strategy to design spin Hall materials without involving heavy elements, which may be advantageous for technological applications.

cond-mat.mtrl-sci↗

arXiv2021

Large anomalous Hall effect in the kagome ferromagnet LiMn$_6$Sn$_6$

Kagome magnets are believed to have numerous exotic physical properties due to the possible interplay between lattice geometry, electron correlation and band topology. Here, we report the large anomalous Hall effect in the kagome ferromagnet LiMn$_6$Sn$_6$, which has a Curie temperature of 382 K and easy plane along with the kagome lattice. At low temperatures, unsaturated positive magnetoresistance and opposite signs of ordinary Hall coefficient for $ρ_{xz}$ and $ρ_{yx}$ indicate the coexistence of electrons and holes in the system. A large intrinsic anomalous Hall conductivity of 380 $Ω^{-1}$ cm$^{-1}$, or 0.44 $e^2/h$ per Mn layer, is observed in $σ_{xy}^A$. This value is significantly larger than those in other $R$Mn$_6$Sn$_6$ ($R$ = rare earth elements) kagome compounds. Band structure calculations show several band crossings, including a spin-polarized Dirac point at the K point, close to the Fermi energy. The calculated intrinsic Hall conductivity agrees well with the experimental value, and shows a maximum peak near the Fermi energy. We attribute the large anomalous Hall effect in LiMn$_6$Sn$_6$ to the band crossings closely located near the Fermi energy.

cond-mat.mtrl-sci↗

arXiv2021

Three-dimensional quasi-quantized Hall insulator phase in SrSi2

In insulators, the longitudinal resistivity becomes infinitely large at zero temperature. For classic insulators, the Hall conductivity becomes zero at the same time. However, there are special systems, such as two-dimensional quantum Hall isolators, in which a more complex scenario is observed at high magnetic fields. Here, we report experimental evidence for a quasi-quantized Hall insulator in the quantum limit of the three-dimensional semimetal SrSi2. Our measurements reveal a magnetic field-range, in which the longitudinal resistivity diverges with decreasing temperature, while the Hall conductivity approaches a quasi-quantized value that is given only by the conductance quantum and the Fermi wave vector in the field-direction. The quasi-quantized Hall insulator appears in a magnetic-field induced insulating ground state of three-dimensional materials and is deeply rooted in quantum Hall physics.

cond-mat.mtrl-sci↗

arXiv2021

Design strong anomalous Hall effect via spin canting in antiferromagnetic nodal line materials

The interplay between magnetism and topological electronic structure offers a large freedom to design strong anomalous Hall effect (AHE) materials. A nodal line from band inversion is a typical band structure to generate strong AHE. Whereas, in most collinear antiferromagnets (AFMs), the integration of Berry curvatures on Brillouin zone is forced to zero by the joint $TO$ symmetry, where $T$ and $O$ are time reversal and a space group operation, respectively. Even with inverted band structures, such kind of AFM cannot have AHE. Therefore, so far, AFM nodal line band structures constructed by spin degenerated bands didn't get much attentions in AHE materials. In this work, we illustrate that such kind of band structure indeed provides a promising starting point to generated strong local Berry curvature by perturbations and, therefore, strong intrinsic AHE. In specific AFM compounds of $A$MnBi$_2$($A$=Ca and Yb) with inverted band structure, we found a strong AHE induced by a weak spin canting, and due to nodal line in the band structure the anomalous Hall conductivity keeps growing as the canting angle increases. Since such spin-canting can be adjusted via doping experimentally, it provides another effective strategy to generate and manipulate strong AHE

cond-mat.mtrl-sci↗

arXiv2021

Giant anomalous Hall conductivity in the itinerant ferromagnet LaCrSb3 and the effect of f-electrons

Itinerant ferromagnets constitute an important class of materials wherein spin-polarization can affect the electric transport properties in nontrivial ways. One such phenomenon is anomalous Hall effect which depends on the details of the band structure such as the amount of band crossings in the valence band of the ferromagnet. Here, we have found extraordinary anomalous Hall effect in an itinerant ferromagnetic metal LaCrSb3. The rather two-dimensional nature of the magnetic subunit imparts large anisotropic anomalous Hall conductivity of 1250 S/cm at 2K. Our investigations suggest that a strong Berry curvature by abundant momentum-space crossings and narrow energy-gap openings are the primary sources of the anomalous Hall conductivity. An important observation is the existence of quasi-dispersionless bands in LaCrSb3 which is now known to increase the anomalous Hall conductivity. After introducing f-electrons, anomalous Hall conductivity experiences more than two-fold increase and reaches 2900 S/cm in NdCrSb3.

cond-mat.mtrl-sci↗

arXiv2021

Molecular gas distribution perpendicular to the Galactic plane

We use the ~370 square degrees data from the MWISP CO survey to study the vertical distribution of the molecular clouds (MCs) toward the tangent points in the region of l=[16,52]deg and |b|<5.1deg. The molecular disk consists of two components with the layer thickness (FWHM) of ~85pc and ~280pc, respectively. In the inner Galaxy, the molecular mass in the thin disk is dominant, while the molecular mass traced by the discrete MCs with weak CO emission in the thick disk is probably <10% of the whole molecular disk. For the CO gas in the thick disk, we identified 1055 high-z MCs that are >100pc from the Galactic plane. However, only a few samples (i.e., 32 MCs) are located in the |z|>360pc region. Typically, the discrete MCs of the thick disk population have a median peak temperature of 2.1 K, a median velocity dispersion of 0.8km/s, and a median effective radius of 2.5pc. The median surface density of these MCs is 6.8 Msun/pc^2, indicating very faint CO emission for these high-z MCs. The cloud-cloud velocity dispersion is 4.9+-1.3 km/s and a linear variation with a slope of -0.4 km/s/kpc is obtained in the region of R_GC=2.2-6.4kpc. Assuming that these clouds are supported by their turbulent motions against the gravitational pull of the disk, a model of rho0(R) = 1.28exp(-R/3.2kpc) Msun/pc^3 can be used to describe the distribution of the total mass density in the Galactic midplane.

astro-ph.GA↗

arXiv2021

(Quasi-)Quantization of the electrical, thermal, and thermoelectrical conductivities in two and three dimensions

The quantum Hall effect in a 2D electron system expresses a topological invariant, leading to a quantized conductivity. The thermal Hall and thermoelectric Nernst conductances in two dimensions are also reported to be quantized in specific systems. However, a comprehensive study of these quantities within one formalism for quantum Hall systems is so far elusive. In this work, we investigate the Hall, thermal Hall, and Nernst effects analytically and numerically in 2D and 3D. In addition to the quantized values for the Hall and thermal Hall conductances in two dimensions, we also find quasi-quantized values in three dimensions, which are the related 2D quanta scaled by a characteristic length. The Nernst conductivity is not generally quantized. Instead, an integration in energy is required to obtain a universally (quasi-)quantized thermoelectric quantity.

cond-mat.mes-hall↗