Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity rela...Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity relationships.The traditional ML models are always difficult to identify the structural differences among the single-atom systems with different modification methods,leading to the limitation of the potential application range.Aiming to the structural properties of several typical two-dimensional MA_(2)Z_(4)-based single-atom systems(bare MA_(2)Z_(4) and metal single-atom doped/supported MA_(2)Z_(4)),an improved crystal graph convolutional neural network(CGCNN)classification model was employed,instead of the traditional machine learning regression model,to address the challenge of incompatibility in the studied systems.The CGCNN model was optimized using crystal graph representation in which the geometric configuration was divided into active layer,surface layer,and bulk layer(ASB-GCNN).Through ML and DFT calculations,five potential single-atom hydrogen evolution reaction(HER)catalysts were screened from chemical space of 600 MA_(2)Z_(4)-based materials,especially V_(1)/HfSn_(2)N_(4)(S)with high stability and activity(Δ_(GH*)is 0.06 eV).Further projected density of states(pDOS)analysis in combination with the wave function analysis of the SAC-H bond revealed that the SAC-dz^(2)orbital coincided with the H-s orbital around the energy level of−2.50 eV,and orbital analysis confirmed the formation ofσbonds.This study provides an efficient multistep screening design framework of metal single-atom catalyst for HER systems with similar two-dimensional supports but different geometric configurations.展开更多
This paper is mainly concerned with corank-2 and corank-3 symmetrybreaking bifurcation point in Z2×Z2-symmetric nonlinear problems. Regular extended systems are used to compute corank-2 and corank-3 symmetry--bre...This paper is mainly concerned with corank-2 and corank-3 symmetrybreaking bifurcation point in Z2×Z2-symmetric nonlinear problems. Regular extended systems are used to compute corank-2 and corank-3 symmetry--breaking bifurcation points. Two numerical examples are given. In addition, we show that there exist three quadratic pitchfork bifurcation point curves passing through corank-2 symmetry breaking bifurcation point.展开更多
A two-dimensional(2D)MA_(2)Z_(4)family with and phases has been attracting tremendous interest,the MoSi_(2)N_(4)and WSi_(2)N_(4)of which have been successfully fabricated(Science 369,670(2020)).Janus monolayers have b...A two-dimensional(2D)MA_(2)Z_(4)family with and phases has been attracting tremendous interest,the MoSi_(2)N_(4)and WSi_(2)N_(4)of which have been successfully fabricated(Science 369,670(2020)).Janus monolayers have been achieved in many 2D families,so it is interesting to construct a Janus monolayer from the MA_(2)Z_(4)family.In this work,Janus MSiGeN4(M=Zr and Hf)monolayers are predicted from-MA_(2)Z_(4),which exhibit dynamic,mechanical and thermal stabilities.It is found that they are indirect band-gap semiconductors by using generalized gradient approximation(GGA)plus spin-orbit coupling(SOC).With biaxial strain a/a0 from 0.90 to 1.10,the energy band gap shows a nonmonotonic behavior due to a change of conduction band minimum(CBM).A semiconductor to metal transition can be induced by both compressive and tensile strains,and the phase trans-formation point is about 0.96 for compressive strain and 1.10 for tensile strain.The tensile strain can change the positions of CBM and valence band maximum(VBM),and can also induce the weak Rashba-type spin splitting near CBM.For MSiGeN4(M=Zr and Hf)monolayers,both an in-plane and out-of-plane piezoelectric response can be produced,when a uniaxial strain in the basal plane is applied,which reveals the potential as piezoelectric 2D materials.The high absorption coefficients in the visible light region suggest that MSiGeN4(M=Zr and Hf)monolayers have potential photocatalytic applications.Our works provide an idea to achieve a Janus structure from the MA_(2)Z_(4)family,and can hopefully inspire further research exploring Janus MA_(2)Z_(4)monolayers.展开更多
We study entanglement in dimerized Heisenberg systems. In particular, we give exact results of groundstate pairwise entanglement for the four-qubit model by identifying a Z2 symmetry. Although the entanglements cannot...We study entanglement in dimerized Heisenberg systems. In particular, we give exact results of groundstate pairwise entanglement for the four-qubit model by identifying a Z2 symmetry. Although the entanglements cannot identify the critical point of the system, the mean entanglement of the nearest-neighbor qubits really does, namely, it reaches a maximum at the critical point.展开更多
Let J_(*,k)~r 2. denote the ideal in MO_* of cobordism classes containing arepresentative that admits (Z_2)~k-actions with a fixed point set of constant codimension r. Inthis paper we determine J_(*,k)^(2^k+2) and J_(...Let J_(*,k)~r 2. denote the ideal in MO_* of cobordism classes containing arepresentative that admits (Z_2)~k-actions with a fixed point set of constant codimension r. Inthis paper we determine J_(*,k)^(2^k+2) and J_(*,3)^(2^3+1).展开更多
The free-fermion topological phases with Z_(2)invariants cover a broad range of topological states,including the time-reversal invariant topological insulators,and are defined on the equilibrium ground states.Whether ...The free-fermion topological phases with Z_(2)invariants cover a broad range of topological states,including the time-reversal invariant topological insulators,and are defined on the equilibrium ground states.Whether such equilibrium topological phases have universal correspondence to far-from-equilibrium quantum dynamics is a fundamental issue of both theoretical and experimental importance.Here we uncover the universal topological quench dynamics linking to these equilibrium topological phases of different dimensionality and symmetry classes in the tenfold way,with a general framework being established.We show a novel result that a generic d-dimensional topological phase represented by Dirac type Hamiltonian and with Z_(2)invariant defined on high symmetry momenta can be characterized by topology reduced to certain arbitrary discrete momenta of Brillouin zone called the highest-order bandinversion surfaces.Such dimension-reduced topology has unique correspondence to the topological pattern emerging in far-from-equilibrium quantum dynamics by quenching the system from trivial phase to the topological regime,rendering the dynamical hallmark of the equilibrium topological phase.This work completes the dynamical characterization for the full tenfold classes of topological phases,which can be partially extended to even broader topological phases protected by lattice symmetries and in non-Dirac type systems,and shall advance widely the research in theory and experiment.展开更多
To explore the silicate lattice-based nanophosphors, a series of Eu3+-doped Z_(2)Si_(3)O_(8)(Z = Mg, Ca and Sr) materials were prepared by sol–gel procedure. The metal nitrates and silica powder were used as precurso...To explore the silicate lattice-based nanophosphors, a series of Eu3+-doped Z_(2)Si_(3)O_(8)(Z = Mg, Ca and Sr) materials were prepared by sol–gel procedure. The metal nitrates and silica powder were used as precursor components for the synthesis of these luminescent materials. Photoluminescence(PL) emission spectra, powder X-ray diffraction(PXRD), energy-dispersive X-ray spectroscopy(EDS), Fourier transform infrared spectroscopy(FTIR) and transmission electron microscopy(TEM)spectroscopic techniques were applied for the characterization of the fabricated materials. Three peaks were observed at 589, 613 and 650–652 nm corresponding to ^(5)D_(0)→^(7)F_(1-3) transition in PL emission spectra. Upon395 nm excitation and at 0.03 mol Eu3+, these nanophosphors displayed optimum photoluminescence with the most intense peak analogous to ^(5)D_(0)→^(7)F_(2)transition of dopant ion. The as-prepared phosphor materials were re-heated at1050 and 1150 ℃ to observe the consequences of higher temperatures on the emission intensity and crystal lattice.XRD analysis confirmed that all the synthesized materials were of crystalline nature, and the crystallinity was observed to be improved by increasing the temperature. In the FTIR spectrum, peaks at 483 and 610 cm^(-1) proved the existence of SiO_(4)group in Ca_(2)Si_(3)O_(8), and the peak centered at 417 cm^(-1) confirmed the presence of MgO6 octahedral in Mg_(2)Si_(3)O_(8) materials. TEM images were used to determine the particle size(13–35 nm) and to study the threedimensional structure of nanophosphor materials. The experimental studies indicate that these materials may be promising as red-emitting nanophosphors for white lightemitting diodes.展开更多
This paper is concerned with the computation of Hopf branches emanating from a Hopf/Pitchfork point in a two-parametor nonlinear problem satisfying a Z2symnletry condition. Our aim is to present a new al,proach to ...This paper is concerned with the computation of Hopf branches emanating from a Hopf/Pitchfork point in a two-parametor nonlinear problem satisfying a Z2symnletry condition. Our aim is to present a new al,proach to the theoretical and computational analysis of the bifurcating Hopf branches at this singular point by using the system designed to calculate Hopf points and exploring its symmetry. It is shown that a Hopf/Pitchfork point is a pitchfork bifurcation point in the system.Hence standard continuation and branch-switching can be used to compute these Hopf branches. In addition, an effect method based on the extended system of the singular points is developed for the computation of branch of secondary (nonsymmetric) Hopf points. The implementation of Newton's method for solving the extended system is also discussed. A numerical example is given.Keyworks: Hopf/Pitchfork point, Z2-symmetry, Hopf point, bifurcation, Extended system展开更多
基金supported by the National Key R&D Program of China(2021YFA1500900)National Natural Science Foundation of China(U21A20298,22141001).
文摘Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity relationships.The traditional ML models are always difficult to identify the structural differences among the single-atom systems with different modification methods,leading to the limitation of the potential application range.Aiming to the structural properties of several typical two-dimensional MA_(2)Z_(4)-based single-atom systems(bare MA_(2)Z_(4) and metal single-atom doped/supported MA_(2)Z_(4)),an improved crystal graph convolutional neural network(CGCNN)classification model was employed,instead of the traditional machine learning regression model,to address the challenge of incompatibility in the studied systems.The CGCNN model was optimized using crystal graph representation in which the geometric configuration was divided into active layer,surface layer,and bulk layer(ASB-GCNN).Through ML and DFT calculations,five potential single-atom hydrogen evolution reaction(HER)catalysts were screened from chemical space of 600 MA_(2)Z_(4)-based materials,especially V_(1)/HfSn_(2)N_(4)(S)with high stability and activity(Δ_(GH*)is 0.06 eV).Further projected density of states(pDOS)analysis in combination with the wave function analysis of the SAC-H bond revealed that the SAC-dz^(2)orbital coincided with the H-s orbital around the energy level of−2.50 eV,and orbital analysis confirmed the formation ofσbonds.This study provides an efficient multistep screening design framework of metal single-atom catalyst for HER systems with similar two-dimensional supports but different geometric configurations.
文摘This paper is mainly concerned with corank-2 and corank-3 symmetrybreaking bifurcation point in Z2×Z2-symmetric nonlinear problems. Regular extended systems are used to compute corank-2 and corank-3 symmetry--breaking bifurcation points. Two numerical examples are given. In addition, we show that there exist three quadratic pitchfork bifurcation point curves passing through corank-2 symmetry breaking bifurcation point.
基金supported by Natural Science Basis Research Plan in Shaanxi Province of China(2021JM-456)。
文摘A two-dimensional(2D)MA_(2)Z_(4)family with and phases has been attracting tremendous interest,the MoSi_(2)N_(4)and WSi_(2)N_(4)of which have been successfully fabricated(Science 369,670(2020)).Janus monolayers have been achieved in many 2D families,so it is interesting to construct a Janus monolayer from the MA_(2)Z_(4)family.In this work,Janus MSiGeN4(M=Zr and Hf)monolayers are predicted from-MA_(2)Z_(4),which exhibit dynamic,mechanical and thermal stabilities.It is found that they are indirect band-gap semiconductors by using generalized gradient approximation(GGA)plus spin-orbit coupling(SOC).With biaxial strain a/a0 from 0.90 to 1.10,the energy band gap shows a nonmonotonic behavior due to a change of conduction band minimum(CBM).A semiconductor to metal transition can be induced by both compressive and tensile strains,and the phase trans-formation point is about 0.96 for compressive strain and 1.10 for tensile strain.The tensile strain can change the positions of CBM and valence band maximum(VBM),and can also induce the weak Rashba-type spin splitting near CBM.For MSiGeN4(M=Zr and Hf)monolayers,both an in-plane and out-of-plane piezoelectric response can be produced,when a uniaxial strain in the basal plane is applied,which reveals the potential as piezoelectric 2D materials.The high absorption coefficients in the visible light region suggest that MSiGeN4(M=Zr and Hf)monolayers have potential photocatalytic applications.Our works provide an idea to achieve a Janus structure from the MA_(2)Z_(4)family,and can hopefully inspire further research exploring Janus MA_(2)Z_(4)monolayers.
基金The project supported by National Natural Science Foundation of China under Grant No. 10405019
文摘We study entanglement in dimerized Heisenberg systems. In particular, we give exact results of groundstate pairwise entanglement for the four-qubit model by identifying a Z2 symmetry. Although the entanglements cannot identify the critical point of the system, the mean entanglement of the nearest-neighbor qubits really does, namely, it reaches a maximum at the critical point.
基金Supported by the National Natural Sciences Foundation of P.R.China(No.10371029)the Natural Sciences Foundation of Hebei Province(No.103144)the Doctoral Foundation of Hebei Normal University(No.103257)
文摘Let J_(*,k)~r 2. denote the ideal in MO_* of cobordism classes containing arepresentative that admits (Z_2)~k-actions with a fixed point set of constant codimension r. Inthis paper we determine J_(*,k)^(2^k+2) and J_(*,3)^(2^3+1).
基金supported by the National Key Research and Development Program of China(2021YFA1400900)the National Natural Science Foundation of China(11825401 and 11921005)+1 种基金the Open Project of Shenzhen Institute of Quantum Science and Engineering(SIQSE202003)the Strategic Priority Research Program of Chinese Academy of Sciences(XDB28000000)。
文摘The free-fermion topological phases with Z_(2)invariants cover a broad range of topological states,including the time-reversal invariant topological insulators,and are defined on the equilibrium ground states.Whether such equilibrium topological phases have universal correspondence to far-from-equilibrium quantum dynamics is a fundamental issue of both theoretical and experimental importance.Here we uncover the universal topological quench dynamics linking to these equilibrium topological phases of different dimensionality and symmetry classes in the tenfold way,with a general framework being established.We show a novel result that a generic d-dimensional topological phase represented by Dirac type Hamiltonian and with Z_(2)invariant defined on high symmetry momenta can be characterized by topology reduced to certain arbitrary discrete momenta of Brillouin zone called the highest-order bandinversion surfaces.Such dimension-reduced topology has unique correspondence to the topological pattern emerging in far-from-equilibrium quantum dynamics by quenching the system from trivial phase to the topological regime,rendering the dynamical hallmark of the equilibrium topological phase.This work completes the dynamical characterization for the full tenfold classes of topological phases,which can be partially extended to even broader topological phases protected by lattice symmetries and in non-Dirac type systems,and shall advance widely the research in theory and experiment.
文摘To explore the silicate lattice-based nanophosphors, a series of Eu3+-doped Z_(2)Si_(3)O_(8)(Z = Mg, Ca and Sr) materials were prepared by sol–gel procedure. The metal nitrates and silica powder were used as precursor components for the synthesis of these luminescent materials. Photoluminescence(PL) emission spectra, powder X-ray diffraction(PXRD), energy-dispersive X-ray spectroscopy(EDS), Fourier transform infrared spectroscopy(FTIR) and transmission electron microscopy(TEM)spectroscopic techniques were applied for the characterization of the fabricated materials. Three peaks were observed at 589, 613 and 650–652 nm corresponding to ^(5)D_(0)→^(7)F_(1-3) transition in PL emission spectra. Upon395 nm excitation and at 0.03 mol Eu3+, these nanophosphors displayed optimum photoluminescence with the most intense peak analogous to ^(5)D_(0)→^(7)F_(2)transition of dopant ion. The as-prepared phosphor materials were re-heated at1050 and 1150 ℃ to observe the consequences of higher temperatures on the emission intensity and crystal lattice.XRD analysis confirmed that all the synthesized materials were of crystalline nature, and the crystallinity was observed to be improved by increasing the temperature. In the FTIR spectrum, peaks at 483 and 610 cm^(-1) proved the existence of SiO_(4)group in Ca_(2)Si_(3)O_(8), and the peak centered at 417 cm^(-1) confirmed the presence of MgO6 octahedral in Mg_(2)Si_(3)O_(8) materials. TEM images were used to determine the particle size(13–35 nm) and to study the threedimensional structure of nanophosphor materials. The experimental studies indicate that these materials may be promising as red-emitting nanophosphors for white lightemitting diodes.
文摘This paper is concerned with the computation of Hopf branches emanating from a Hopf/Pitchfork point in a two-parametor nonlinear problem satisfying a Z2symnletry condition. Our aim is to present a new al,proach to the theoretical and computational analysis of the bifurcating Hopf branches at this singular point by using the system designed to calculate Hopf points and exploring its symmetry. It is shown that a Hopf/Pitchfork point is a pitchfork bifurcation point in the system.Hence standard continuation and branch-switching can be used to compute these Hopf branches. In addition, an effect method based on the extended system of the singular points is developed for the computation of branch of secondary (nonsymmetric) Hopf points. The implementation of Newton's method for solving the extended system is also discussed. A numerical example is given.Keyworks: Hopf/Pitchfork point, Z2-symmetry, Hopf point, bifurcation, Extended system
