One of the greatest triumph of condensed matter physics in the past ten years is the classification of materials by the principle of topology.The existence of topological protected dissipationless surface state makes ...One of the greatest triumph of condensed matter physics in the past ten years is the classification of materials by the principle of topology.The existence of topological protected dissipationless surface state makes topological insulators great potential for applications and hotly studied.However,compared with the prosperity of strong topological insulators,theoretical predicted candidate materials and experimental confirmation of weak topological insulators(WTIs) are both extremely rare.By combining systematic first-principles calculation and angle-resolved photoemission spectroscopy measurements,we have studied the electronic structure of the dark surface of the WTI candidate Zintl Ba_(3)Cd_(2)Sb_(4)and another related material Ba_(3)Cd_(2)As_(4).The existence of two Dirac surface states on specific side surfaces predicted by theoretical calculations and the observed two band inversions in the Brillouin zone give strong evidence to prove that the Ba_(3)Cd_(2)Sb_(4)is a WTI.The spectroscopic characterization of this Zintl Ba_(3)Cd_(2)N_(4)(N = As and Sb) family materials will facilitate applications of their novel topological properties.展开更多
Ta As,the first experimentally discovered Weyl semimetal material,has attracted a lot of attention due to its high carrier mobility,high anisotropy,nonmagnetic properties and strong interaction with light.These make i...Ta As,the first experimentally discovered Weyl semimetal material,has attracted a lot of attention due to its high carrier mobility,high anisotropy,nonmagnetic properties and strong interaction with light.These make it an ideal candidate for the study of Weyl fermions and applications in quantum computation,thermoelectric devices,and photodetection.For further basic physics studies and potential applications,large-size and high-quality Ta As films are urgently needed.However,it is difficult to grow As-stoichiometry Ta As films due to the volatilization of As during the growth.To solve this problem,we attempted to grow Ta As films on different substrates using targets with different As stoichiometric ratios via pulsed laser deposition(PLD).In this work,we found that partial As ions of the Ga As substrate are likely to diffuse into the Ta As films during growth,which was preliminarily confirmed by structural characterization,surface topography and composition analysis.As a result,the As content in the Ta As film was improved and the Ta As phase was achieved.Our work presents an effective method for the fabrication of Ta As films using PLD,enabling possible use of the Weyl semimetal film for functional devices.展开更多
The k·p method is significant in condensed matter physics for the compact and analytical Hamiltonian.In the presence of magnetic field,it is described by the effective Zeeman's coupling Hamiltonian with Land&...The k·p method is significant in condensed matter physics for the compact and analytical Hamiltonian.In the presence of magnetic field,it is described by the effective Zeeman's coupling Hamiltonian with Landég-factors.Here,we develop an open-source package VASP2KP(including two parts:vasp2mat and mat2kp)to compute k·p parameters and Landég-factors directly from the wavefunctions provided by the density functional theory(DFT)as implemented in Vienna ab initio Simulation Package(VASP).First,we develop a VASP patch vasp2mat to compute matrix representations of the generalized momentum operatorπ=p+1/2mc^(2)[s×■V(r)],spin operator s,time reversal operatorT,and crystalline symmetry operatorsR on the DFT wavefunctions.Second,we develop a python code mat2kp to obtain the unitary transformation U that rotates the degenerate DFT basis towards the standard basis,and then automatically compute the k·p parameters and g-factors.The theory and the methodology behind VASP2KP are described in detail.The matrix elements of the operators are derived comprehensively and computed correctly within the projector augmented wave method.We apply this package to some materials,e.g.,Bi2Se3,Na3Bi,Te,InAs and 1H-TMD monolayers.The obtained effective model's dispersions are in good agreement with the DFT data around the specific wave vector,and the g-factors are consistent with experimental data.The VASP2KP package is available at https://github.com/zjwang11/VASP2KP.展开更多
The exponential growth of literature is constraining researchers’access to comprehensive information in related fields.While natural language processing(NLP)may offer an effective solution to literature classificatio...The exponential growth of literature is constraining researchers’access to comprehensive information in related fields.While natural language processing(NLP)may offer an effective solution to literature classification,it remains hindered by the lack of labelled dataset.In this article,we introduce a novel method for generating literature classification models through semi-supervised learning,which can generate labelled dataset iteratively with limited human input.We apply this method to train NLP models for classifying literatures related to several research directions,i.e.,battery,superconductor,topological material,and artificial intelligence(AI)in materials science.The trained NLP‘battery’model applied on a larger dataset different from the training and testing dataset can achieve F1 score of 0.738,which indicates the accuracy and reliability of this scheme.Furthermore,our approach demonstrates that even with insufficient data,the not-well-trained model in the first few cycles can identify the relationships among different research fields and facilitate the discovery and understanding of interdisciplinary directions.展开更多
基金supported by the National Key R&D Program of China(Grant Nos.2022YFA1403800,2018YFA0305700,and 2019YFA0308602)the Chinese Academy of Sciences(Grant Nos.QYZDB-SSW-SLH043,XDB33000000,and XDB28000000)+2 种基金the National Natural Science Foundation of China (Grant Nos.U22A600018,U1832202,12074425,11874422,11925408,11921004,and 12188101)the Informatization Plan of Chinese Academy of Sciences (Grant No.CAS-WX2021SF-0102)the Synergetic Extreme Condition User Facility (SECUF)。
文摘One of the greatest triumph of condensed matter physics in the past ten years is the classification of materials by the principle of topology.The existence of topological protected dissipationless surface state makes topological insulators great potential for applications and hotly studied.However,compared with the prosperity of strong topological insulators,theoretical predicted candidate materials and experimental confirmation of weak topological insulators(WTIs) are both extremely rare.By combining systematic first-principles calculation and angle-resolved photoemission spectroscopy measurements,we have studied the electronic structure of the dark surface of the WTI candidate Zintl Ba_(3)Cd_(2)Sb_(4)and another related material Ba_(3)Cd_(2)As_(4).The existence of two Dirac surface states on specific side surfaces predicted by theoretical calculations and the observed two band inversions in the Brillouin zone give strong evidence to prove that the Ba_(3)Cd_(2)Sb_(4)is a WTI.The spectroscopic characterization of this Zintl Ba_(3)Cd_(2)N_(4)(N = As and Sb) family materials will facilitate applications of their novel topological properties.
基金supported by the National Natural Science Foundation of China(U1832202,11888101,11920101005,12141402,and 12274459)the Chinese Academy of Sciences(QYZDB-SSW-SLH043,XDB33020100,and XDB28000000)+4 种基金the Beijing Municipal Science and Technology Commission(Z171100002017018,and Z200005)the National Key R&D Program of China(2018YFE0202600,2022YFA1403100,and 2022YFA1403800)the Fundamental Research Funds for the Central Universities and Research Funds of Renmin University of China(RUC)(18XNLG14,19XNLG13,19XNLG17,and 20XNH062)the Synergic Extreme Condition User Facility,Beijing,ChinaBeijing National Laboratory for Condensed Matter Physics。
基金Project supported by the National Key Research and Development Program of China(Grant No.2021YFA0718700)the National Natural Science Foundation of China(Grant No.12174347)+1 种基金the Synergetic Extreme Condition User Facility(SECUF)the Center for Materials Genome。
文摘Ta As,the first experimentally discovered Weyl semimetal material,has attracted a lot of attention due to its high carrier mobility,high anisotropy,nonmagnetic properties and strong interaction with light.These make it an ideal candidate for the study of Weyl fermions and applications in quantum computation,thermoelectric devices,and photodetection.For further basic physics studies and potential applications,large-size and high-quality Ta As films are urgently needed.However,it is difficult to grow As-stoichiometry Ta As films due to the volatilization of As during the growth.To solve this problem,we attempted to grow Ta As films on different substrates using targets with different As stoichiometric ratios via pulsed laser deposition(PLD).In this work,we found that partial As ions of the Ga As substrate are likely to diffuse into the Ta As films during growth,which was preliminarily confirmed by structural characterization,surface topography and composition analysis.As a result,the As content in the Ta As film was improved and the Ta As phase was achieved.Our work presents an effective method for the fabrication of Ta As films using PLD,enabling possible use of the Weyl semimetal film for functional devices.
基金supported by the National Key R&D Program of Chain(Grant No.2022YFA1403800)the National Natural Science Foundation of China(Grant Nos.11974395,12188101,11925408,12274436,and 11921004)+5 种基金the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB33000000)the Center for Materials Genomesupported by the Innovation Program for Quantum Science and Technology(Grant No.2021ZD0302403)the National Natural Science Foundation of China(Grant No.12274005)the National Key Research and Development Program of China(Grant No.2021YFA1401900)supported by the Informatization Plan of the Chinese Academy of Sciences(Grant No.CASWX2021SF0102)。
文摘The k·p method is significant in condensed matter physics for the compact and analytical Hamiltonian.In the presence of magnetic field,it is described by the effective Zeeman's coupling Hamiltonian with Landég-factors.Here,we develop an open-source package VASP2KP(including two parts:vasp2mat and mat2kp)to compute k·p parameters and Landég-factors directly from the wavefunctions provided by the density functional theory(DFT)as implemented in Vienna ab initio Simulation Package(VASP).First,we develop a VASP patch vasp2mat to compute matrix representations of the generalized momentum operatorπ=p+1/2mc^(2)[s×■V(r)],spin operator s,time reversal operatorT,and crystalline symmetry operatorsR on the DFT wavefunctions.Second,we develop a python code mat2kp to obtain the unitary transformation U that rotates the degenerate DFT basis towards the standard basis,and then automatically compute the k·p parameters and g-factors.The theory and the methodology behind VASP2KP are described in detail.The matrix elements of the operators are derived comprehensively and computed correctly within the projector augmented wave method.We apply this package to some materials,e.g.,Bi2Se3,Na3Bi,Te,InAs and 1H-TMD monolayers.The obtained effective model's dispersions are in good agreement with the DFT data around the specific wave vector,and the g-factors are consistent with experimental data.The VASP2KP package is available at https://github.com/zjwang11/VASP2KP.
基金funded by the Informatization Plan of Chinese Academy of Sciences(Grant No.CASWX2021SF-0102)the National Key R&D Program of China(Grant Nos.2022YFA1603903,2022YFA1403800,and 2021YFA0718700)+1 种基金the National Natural Science Foundation of China(Grant Nos.11925408,11921004,and 12188101)the Chinese Academy of Sciences(Grant No.XDB33000000)。
文摘The exponential growth of literature is constraining researchers’access to comprehensive information in related fields.While natural language processing(NLP)may offer an effective solution to literature classification,it remains hindered by the lack of labelled dataset.In this article,we introduce a novel method for generating literature classification models through semi-supervised learning,which can generate labelled dataset iteratively with limited human input.We apply this method to train NLP models for classifying literatures related to several research directions,i.e.,battery,superconductor,topological material,and artificial intelligence(AI)in materials science.The trained NLP‘battery’model applied on a larger dataset different from the training and testing dataset can achieve F1 score of 0.738,which indicates the accuracy and reliability of this scheme.Furthermore,our approach demonstrates that even with insufficient data,the not-well-trained model in the first few cycles can identify the relationships among different research fields and facilitate the discovery and understanding of interdisciplinary directions.