arXiv subjects

Xiaoming Zhang

Publications and source records attributed to Xiaoming Zhang.

At least 91 records · Page 5Linked to original sources

arXiv2021

Multiple-Fold Fermions and Topological Fermi Arcs Induced Catalytic Enhancement in Nanoporous Electride C12A7

Topological materials are recently regarded as the idea catalysts due to the protected surface metallic states and high carrier mobility, however the fundamental mechanism and the underlying relationship between the catalytic performance and topological states are in debate. Here, by means of symmetry analysis and first-principles calculations, we discover that the electride material of C12A7 hosts the multiple-fold fermions due to the interstitial-electrons, with the sixfold- and fourfold- degenerate points locating at high symmetric points near the Fermi energy, which are identified as the underlying reason of the enhanced catalytic ability in C12A7-based catalysts. The multiple-fold fermions exhibit much longer Fermi arcs on the (001) surface than traditional Weyl/Dirac fermions, the surface is thus highly chemical active and possesses a low Gibbs free energy for the hydrogen evolution reaction. The underlying relationship between catalytic performance and the topological surface state is explicitly verified by artificially hole doping, external strain and similar electride without the Fermi arcs, where the Gibbs free energies are significantly increased when the Fermi arcs is shifted to higher energy level. This work offers a guiding principle for understanding catalytic nature of electrides and the topological quantum catalysts.

cond-mat.mtrl-sci↗

arXiv2021

K-XLNet: A General Method for Combining Explicit Knowledge with Language Model Pretraining

Though pre-trained language models such as Bert and XLNet, have rapidly advanced the state-of-the-art on many NLP tasks, they implicit semantics only relying on surface information between words in corpus. Intuitively, background knowledge influences the efficacy of understanding. Inspired by this common sense, we focus on improving model pretraining by leveraging explicit knowledge. Different from recent research that optimize pretraining model by knowledge masking strategies, we propose a simple but general method to combine explicit knowledge with pretraining. To be specific, we first match knowledge facts from knowledge graph (KG) and then add a knowledge injunction layer to transformer directly without changing its architecture. The present study seeks to find the direct impact of explicit knowledge on transformer per-training. We conduct experiments on various datasets for different downstream tasks. The experimental results show that solely by adding external knowledge to transformer can improve the learning performance on many NLP tasks.

cs.CL↗

arXiv2021

Weyl nodal line induced pairing in Ising superconductor and high critical field

Superconducting and topological states are two quantum phenomena attracting much interest. Their coexistence may lead to topological superconductivity sought-after for Majorana-based quantum computing. However, there is no causal relationship between the two, since superconductivity is a many-body effect due to electron-electron interaction while topology is a single-particle manifestation of electron band structure. Here, we demonstrate a novel form of Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) pairing, induced by topological Weyl nodal lines in Ising Bardeen-Cooper-Schrieffer (IBCS) superconductors. Based on first-principles calculations and analyses, we predict that the nonmagnetic metals of MA$_2$Z$_4$ family, including $α_1$-TaSi$_2$P$_4$, $α_1$-TaSi$_2$N$_4$, $α_1$-NbSi$_2$P$_4$, $α_2$-TaGe$_2$P$_4$, and $α_2$-NbGe$_2$P$_4$ monolayers, are all superconductors. While the intrinsic IBCS paring arises in these non-centrosymmetric systems, the extrinsic FFLO pairing is revealed to be evoked by the Weyl nodal lines under magnetic field, facilitating the formation of Cooper pairs with nonzero momentum in their vicinity. Moreover, we show that the IBCS pairing alone will enhance the in-plane critical field $B_c$ to ~10-50 times of Pauli paramagnetic limit $B_p$, and additional FFLO pairing can further triple the $B_c/B_p$ ratio. It therefore affords an effective approach to enhance the robustness of superconductivity. Also, the topology induced superconductivity renders naturally the possible existence of topological superconducting state.

cond-mat.supr-con↗

arXiv2021

Ideal fully spin-polarized type-II nodal line state in half-metals X2YZ4 (X=K, Cs, Rb, Y=Cr, Cu, Z=Cl, F)

Lorentz-violating type-II nodal lines exhibit attracting physical properties and have been hot discussed currently. However, their investigations have been mostly limited in nonmagnetic system because of lacking ideal spin-polarized candidates with clean type-II nodal line states. Here, for the first time, we report the family of X2YZ4 (X=K, Cs, Rb, Y=Cr, Cu, Z=Cl, F) compounds are such ideal candidate materials by using the member of K2CuF4 as an example. We show the material is a ferromagnetic half-metal with weak anisotropy, which host fully spin-polarized conducting electrons. In the conducting spin channel, the band crossing form a pair of type-II nodal lines, protected by mirror symmetry. These type-II nodal lines are different with former proposed examples because they have a 100% spin polarization. In addition, we also show the material can realize switchable topological states, which can be easily controlled by external magnetic field. It is noticed that, the material: i) is stable and can be synthesized in experiments; ii) has clear magnetic structure; and iii) manifests clean type-II nodal line state and clear drumhead surface states. Therefore, the proposed X2YZ4 compounds are expected to be an excellent platform to investigate the novel physical properties of both type-II nodal line states with complete

cond-mat.mtrl-sci↗

arXiv2021

Observation of unconventional six-fold, four-fold and three-fold excitations in rare-earth-metal carbide Re2C3

Unconventional fermions, such as three-fold, four-fold, six-fold, and eight-fold fermions have attracted intense attention in recent years. However, the concrete materials hosting unconventional fermions are still in urgent scarcity. In this work, based first-principle calculations and symmetry analysis, we reveal rich unconventional fermions in existing compound Re2C3 (Re = Y, La, Ce, Pr, Nd, Sm, Tb, Dy, Ho, Er, Tm, Yb, Lu). We show that these compounds host quadratic dispersive three-fold (TP), linear dispersive four-fold (FP) and six-fold points (SP) near the Fermi level in their electric band structures when spin-orbital coupling (SOC) is not included. Notably, the FP is charge-2 Dirac-like point. More importantly, among compound Re2C3, the compound Yb2C3 has very clean band structure, and its unconventional fermions are closed to the Fermi level. We also find that a uniaxial strain can transform the unconventional fermions into other types fermions, depending on the directions of strain. When SOC is considered, a SP transform to an eightfold degenerate point and a fourfold degenerate point. Overall, our work provides a family of realistic materials to study the unconventional fermions.

cond-mat.mtrl-sci↗

arXiv2020

Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

Recent discovery of topological superconductors (TSCs) has sparked enormous interest. Realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to quantify realistic conditions of TSC by solving self-consistently Bogoliubov-de Gennes equation based on Wannier function construction of band structure, in presence of Rashba spin-orbit coupling, Zeeman splitting and electron-phonon coupling. We further demonstrate the power of this new method by predicting the Mn-doped GeTe (Ge$_{1-x}$Mn$_x$Te) monolayer - a well-known dilute magnetic semiconductor showing superconductivity under hole doping - to be a Class D TSC with Chern number of -1 and chiral Majorana edge modes. By constructing a first-principles phase diagram in the parameter space of temperature and Mn concentration, we propose the TSC phase can be induced at a lower-limit transition temperature of ~40 mK and the Mn concentration of $x$~0.015%. Our approach can be generally applied to TSCs with a phonon-mediated pairing, providing useful guidance for future experiments.

cond-mat.supr-con↗

arXiv2020

Fully spin-polarized double-Weyl fermions with type-III dispersion in quasi-one dimensional materials X2RhF6 (X=K, Rb, Cs)

Double-Weyl fermions, as novel topological states of matter, have been mostly discussed in nonmagnetic materials. Here, based on density-functional theory and symmetry analysis, we propose the realization of fully spin-polarized double-Weyl fermions in a family ferromagnetic materials X2RhF6 (X= K, Rb, Cs). These materials have the half-metal ground states, where only the bands from the spin-down channel present near the Fermi energy. The spin-down bands form a pair of triply degenerate nodal points (TDNPs) if spin-orbit coupling (SOC) is not included. Under SOC, one TDNP splits into two double-Weyl points featuring quadratic dispersion along two momentum direction, and they are protected by the three-fold rotation (C3) symmetry. Unlike most double-Weyl semimetals, the Weyl points proposed here have the type-III dispersion with one of the crossing bands being saddle-shaped. An effective model is constructed, which describes well the nature of the Weyl points. These Weyl points are fully spin-polarized, and are characterized with double Fermi arcs on the surface spectrum. Breaking C3 symmetry by lattice strain could shift one double-Weyl point into a pair of type-II single-Weyl points. The X2RhF6 materials proposed here are excellent candidates to investigate the novel properties of type-III double-Weyl fermions in ferromagnetic system, as well as generate potential applications in spintronics.

cond-mat.mtrl-sci↗

arXiv2020

Examining the event-shape dependent modifications to charged-particle transverse momentum spectra and elliptic flow in p-Pb collisions at energies available at the CERN Large Hadron Collider

Purported signatures of collective dynamics in small systems like proton-proton (pp) or proton-nucleus (p-A) collisions still lack unambiguous understanding. Despite the qualitative and/or quantitative agreement of the data to hydrodynamic models, it has remained unclear whether the harmonic flows in small systems relate to the common physical picture of hydrodynamic collectivity driven by the initial geometry. In the present work, we aim to address this issue by invoking a novel concept of Event Shape Engineering (ESE), which has been leveraged to get some control of the initial geometry in high-energy heavy-ion collisions. We utilise ESE by constructing a reference flow vector, $q_{2}$ that allows to characterise an event based on it's ellipticity. Applying this technique on a data set, simulated from a 3+1D viscous hydrodynamic model EPOS3, we study the event-shape dependent modifications to some of the bulk properties like, inclusive transverse momentum ($p_{T}$) spectra and $p_{T}$-differential $v_{2}$ for p-Pb collisions at 5.02 TeV. Selecting events on the basis of different magnitudes of reference flow vector $q_{2}$, we observe a hint of event-shape induced modifications of $v_{2}$ as a function of $p_{T}$ but, the inclusive $p_{T}$-spectra of charged particles seem to be insensitive to this event-shape selection.

hep-ph↗

arXiv2020

Ferromagnetic hybrid nodal loop and switchable type-I and type-II Weyl fermions in two-dimension

As a novel type of fermionic state, hybrid nodal loop with the coexistence of both type-I and type- II band crossings has attracted intense research interest. However, it remains a challenge to realize hybrid nodal loop in both two-dimensional (2D) materials and in ferromagnetic (FM) materials. Here, we propose the first FM hybrid nodal loop in 2D CrN monolayer. We show that the material has a high Curie temperature (> 600 K) FM ground state, with the out-of-plane [001] magnetization. It shows a half-metallic band structure with two bands in the spin-up channel crossing each other near the Fermi level. These bands produce both type-I and type-II band crossings, which form a fully spin-polarized hybrid nodal loop. We find the nodal loop is protected by the mirror symmetry and robust against spin-orbit coupling (SOC). An effective Hamiltonian characterizing the hybrid nodal loop is established. We further find the configuration of nodal loop can be shifted under external perturbations such as strain. Most remarkably, we demonstrate that both type-I and type-II Weyl nodes can be realized from such FM hybrid nodal loop by simply shifting the magnetization from out-of-plane to in-plane. Our work provides an excellent candidate to realize FM hybrid nodal loop and Weyl fermions in 2D material, and is also promising for related topological applications with their intriguing properties.

cond-mat.mtrl-sci↗

arXiv2020

Fully spin-polarized nodal chain state in half metal LiV$_2$O$_4$

Nodal-chain fermions, as novel topological states of matter, have been hotly discussed in non-magnetic materials. Here, by using first-principles calculations and symmetry analysis, we propose the realization of fully spin-polarized nodal chain in the half-metal state of LiV$_2$O$_4$ compound. The material naturally shows a ferromagnetic ground state, and takes on a half-metal band structure with only the bands from the spin-up channel present near the Fermi level. The spin-up bands cross with each other, which form two types of nodal loops. These nodal loops arise from band inversion and are under the protection of the glide mirror symmetries. Remarkably, we find the nodal loops conjunct with each other and form chain-like nodal structure. Correspondingly, the w-shaped surface states are also fully spin-polarized. The fully spin-polarized nodal chain identified here has not been proposed in realistic materials before. An effective model is constructed to describe the nature of nodal chain. The effects of the electron correlation, the lattice strains, and the spin-orbit coupling are discussed. The fully spin-polarized bulk nodal-chain and the associated nontrivial surface states for a half-metal may open novel applications in spintronics.

cond-mat.mtrl-sci↗

arXiv2020

Structure, phase stability, half-metallicity, and fully spin-polarized Weyl states in compound NaV2O4: a new example for topological spintronic material

Here, we systematically investigate the structure, phase stability, half-metallicity, and topological electronic structure for a new topological spintronic material NaV2O4. The material has a tetragonal structure with excellent dynamical and thermal stabilities. It shows a half-metallic ground state, where only the spin-up bands present near the Fermi level. These bands form a Weyl nodal line close to the Fermi level, locating in the kz = 0 plane. The nodal line is robust against SOC, under the protection of the mirror symmetry. The nodal line band structure is very clean, thus the drumhead surface states can be clearly identified. Remarkably, the nodal line and drumhead surface states have the 100% spin polarization, which are highly desirable for spintronics applications. In addition, by shifting the magnetic field in-plane, we find that the Weyl nodal line can transform into single pair of Weyl nodes. The Weyl-line and Weyl-node fermions in the bulk, as well as the drumhead fermions on the surface are all fully spin-polarized, which may generate new physical properties and promising applications.

cond-mat.mtrl-sci↗

arXiv2020

A Record-High Ion Storage Capacity of T-Graphene as Two-Dimensional Anode Material for Li-ion and Na-ion Batteries

Developing applicable two-dimensional (2D) electrode materials with high performance, especially with high ion storage capacity, has become an ever more obsessive quest in recent years. Based on first-principles calculations, we report that T-graphene, a new carbon-based 2D material, has a record-high Li/Na storage capacity. The capacity of T-graphene is as high as 2233.2 mA h g-1 for Li, and can reach 2357.2 mA h g-1 for Na, which are 6 times as much as that of the commercial graphite and are the highest among 2D anode materials identified so far. We demonstrate that the ultrahigh storage capacity of T-graphene mostly benefits from its low atomic mass and special periodic lattice structure. T-graphene has not only the ultrahigh storage capacity but also hosts the stable ion adsorption, good electric conductivity, fast ion diffusion speed, and low open-circuit voltage, which are merits required as a superior anode material for Li-ion and Na-ion batteries with ultrahigh storage capacity.

cond-mat.mtrl-sci↗

arXiv2020

Topological Nodal Line Electrides: Realization of Ideal Nodal Line State Nearly Immune from Spin-Orbit Coupling

Nodal line semimetals (NLSs) have attracted broad interest in current research. In most of existing NLSs, the intrinsic properties of nodal lines are greatly destroyed because nodal lines usually suffer sizable gaps induced by non-negligible spin-orbit coupling (SOC). In this work,we propose the topological nodal line electrides (TNLEs), which achieve electronic structures of nodal lines and electrides simultaneously, provide new insight on designing excellent NLSs nearly immune from SOC. Since the states near the Fermi level are most contributed by nonnucleus-bounded interstitial electrons, nodal lines in TNLEs manifest extremely small SOCinduced gap even possessing heavy elements. Especially, we propose the family of A2B (A = Ca, Sr, Ba; B= As, Sb, Bi) materials are realistic TNLEs with negligible SOC-induced gaps, which can play as excellent platforms to study the intrinsic properties of TNLEs

cond-mat.mtrl-sci↗

arXiv2020

Two-dimensional Weyl nodal line semimetal in high Curie temperature d0 ferromagnet K2N monolayer

Nodal line semimetals in two-dimensional (2-D) materials have attracted intense attention currently. From fundamental physics and spintronic applications points of view, high Curie temperature ferromagnetic (FM) ones with nodal lines robust against spin-orbit coupling (SOC) are significantly in desirable. Here, we propose that FM K2N monolayer is such Weyl nodal line semimetal. We show that K2N monolayer is dynamically stable, and has a FM ground magnetic state with the out-of-plane [001] magnetization. It shows two nodal lines in the low-energy band structures. Both nodal lines are robust against SOC, under the protection of mirror symmetry. We construct an effective Hamiltonian, which can well characterize the nodal lines in the system. Remarkably, the nodal line semimetal proposed here is distinct from the previously studied ones in that K2N monolayer is 2-D d0-type ferromagnet with the magnetism arising from the partially filled N-p orbitals, which can bring special advantages in spintronic applications. Besides, the Curie temperature in K2N monolayer is estimated to be 942K, being significantly higher than previous FM nodal lines materials. We also find that, specific tensile strains can transform the nodal line from type-I to a type-II one, making its nodal line characteristics even more interesting.

cond-mat.mtrl-sci↗

arXiv2020

First-principles study on the bulk and two-dimensional structures of AMnBi(A =K, Rb, Cs)-family materials

Magnetic materials with high mobilities are intriguing subject of research from both fundamental and application perspectives. Based on first-principle calculations, we investigate the physical properties of the already synthesized AMnBi(A =K, Rb, Cs)-family materials. We show that these materials are antiferromagnetic (AFM), with Neel temperatures above 300 K. They contain AFM ordered Mn layers, while the interlayer coupling changes from ferromagnetic (FM) for KMnBi to AFM for RbMnBi and CsMnBi. We find that these materials are narrow gap semiconductors. Owing to the small effective mass, the electron carrier mobility can be very high, reaching up to 100,000 cm2/(Vs) for KMnBi. In contrast, the hole mobility is much suppressed, typically lower by two orders of magnitude. We further study their two-dimensional (2D) single layer structures, which are found be AFM with fairly high mobility (1000 cm2/(Vs)). Their Neel temperatures can still reach room temperature. Interesting, we find that the magnetic phase transition is also accompanied by a metal-insulator phase transition, with the paramagnetic metal phase possessing a pair of nonsymmorphic-symmetry-protected 2D spin-orbit Dirac points. Furthermore, the magnetism can be effectively controlled by the applied strain. When the magnetic ordering is turned into FM, the system can become a quantum anomalous Hall insulator with gapless chiral edge states.

cond-mat.mes-hall↗

arXiv2019

Superconducting properties in a candidate topological nodal line semimetal SnTaS$_2$ with a centrosymmetric crystal structure

We report the magnetization, electrical resistivity, specific heat measurements and band structure calculations of layered superconductor SnTaS$_2$. The experiments are performed on single crystals grown by chemical vapor transport method. The resistivity and magnetic susceptibility indicate that SnTaS$_2$ is a type-II superconductor with transition temperature $T_c = 3$ K. The upper critical field ($H_{c2}$) shows large anisotropy for magnetic field parallel to $ab$ plane ($H//ab$) and $c$ axis ($H//c$), and the temperature dependence of $H_{c2}$ for $H//ab$ shows obvious unconventional upward feature at low temperature. Band structure of SnTaS$_2$ shows several band crossings near the Fermi level, which form three nodal lines in the k$_z$ = 0 plane resulting in drumhead-like surface states when spin-orbit coupling is not considered. These results indicate that SnTaS$_2$ is a superconductor with possible topological nodal line semimetal character.

cond-mat.supr-con↗

arXiv2019

Mn2C monolayer: hydrogenation/oxygenation induced strong room-temperature ferromagnetism and potential applications

Two-dimensional ferromagnetic materials with strong ferromagnetism and high Curie temperature are significantly desired for the applications of nanoscale devices. Here, based on first-principles computations, we report hydrogenated/oxygenated Mn2C monolayer is a such material with strong room-temperature ferromagnetism. The bare Mn2C monolayer is an antiferromagnetic metal with the local magnetic moment of Mn ~ 3μB. However, the antiferromagnetic coupling of Mn atoms can transform into the ferromagnetic order under hydrogenation/oxygenation. Especially, the magnetic moments in hydrogenated/oxygenated Mn2C monolayer can be as large as 6 μB per unit cell, and the Curie temperatures are above 290K. Beside the potential applications in spintronic devices, our work suggests that Mn2C monolayer is also promising to be used in hydrogen/oxygen detection and removal devices.

cond-mat.mtrl-sci↗

arXiv2019

Singlet $s^\pm$-wave pairing in quasi-one-dimensional ACr$_3$As$_3$ (A=K, Rb, Cs) superconductors

The recent discovery of quasi-one-dimensional Chromium-based superconductivity has generated much excitement. We study in this work the superconducting instabilities of a representative compound, the newly synthesized KCr$_3$As$_3$ superconductor. Based on inputs from density functional theory calculations, we first construct an effective multi-orbital tight-binding Hamiltonian to model its low-energy band structure. We then employ standard random-phase approximation calculations to investigate the superconducting instabilities of the resultant multi-orbital Hubbard model. We find various pairing symmetries in the phase diagram in different interaction parameter regimes, including the triplet $f$-wave, $p_z$-wave and singlet $s^\pm$-wave pairings. We argue that the singlet $s^\pm$-wave pairing, which emerges at intermediate interaction strength, is realized in this material. This singlet pairing is driven by spin-density wave fluctuations enhanced by Fermi-surface nesting. We point out that phase-sensitive measurement can distinguish the $s$-wave pairing in KCr$_3$As$_3$ from the $p_z$-wave previously proposed for a related compound K$_2$Cr$_3$As$_3$. The $s^{\pm}$-wave pairing in KCr$_3$As$_3$ shall also exhibit a subgap spin resonance mode near the nesting vector, which can be tested by inelastic neutron scattering measurements. Another intriguing property of the $s^\pm$-pairing is that it can induce time-reversal invariant topological superconductivity in a semiconductor wire with large Rashba spin-orbit coupling via proximity effect. Our study shall be of general relevance to all superconductors in the family of ACr$_3$As$_3$ (A=K, Rb, Cs).

cond-mat.supr-con↗