The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and...The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.展开更多
Under broken time reversal symmetry such as in the presence of external magnetic field or internal magnetization,a transverse voltage can be established in materials perpendicular to both longitudinal current and appl...Under broken time reversal symmetry such as in the presence of external magnetic field or internal magnetization,a transverse voltage can be established in materials perpendicular to both longitudinal current and applied magnetic field,known as classical Hall effect.However,this symmetry constraint can be relaxed in the nonlinear regime,thereby enabling nonlinear anomalous Hall current in time-reversal invariant materials–an underexplored realm with exciting new opportunities beyond classical linear Hall effect.Here,using group theory and first-principles theory,we demonstrate a remarkable ferroelectric nonlinear anomalous Hall effect in time-reversal invariant few-layer WTe_(2) where nonlinear anomalous Hall current switches in odd-layer WTe_(2) except 1T′monolayer while remaining invariant in even-layer WTe_(2) upon ferroelectric transition.This even-odd oscillation of ferroelectric nonlinear anomalous Hall effect was found to originate from the absence and presence of Berry curvature dipole reversal and shift dipole reversal due to distinct ferroelectric transformation in even and odd-layer WTe_(2).Our work not only treats Berry curvature dipole and shift dipole on an equal footing to account for intraband and interband contributions to nonlinear anomalous Hall effect,but also establishes Berry curvature dipole and shift dipole as new order parameters for noncentrosymmetric materials.The present findings suggest that ferroelectric metals and Weyl semimetals may offer unprecedented opportunities for the development of nonlinear quantum electronics.展开更多
Nonlinear photocurrent in time-reversal invariant noncentrosymmetric systems such as ferroelectric semimetals sparked tremendous interest of utilizing nonlinear optics to characterize condensed matter with exotic phas...Nonlinear photocurrent in time-reversal invariant noncentrosymmetric systems such as ferroelectric semimetals sparked tremendous interest of utilizing nonlinear optics to characterize condensed matter with exotic phases.Here we provide a microscopic theory of two types of second-order nonlinear direct photocurrents,magnetic shift photocurrent(MSC)and magnetic injection photocurrent(MIC),as the counterparts of normal shift current(NSC)and normal injection current(NIC)in time-reversal symmetry and inversion symmetry broken systems.展开更多
基金K.C.thanks the computational support from XSEDE computational resources under allocation number TGDMR 190095Contributions from K.C.were supported by the financial assistance award 70NANB19H117 from the U.S.Department of Commerce,National Institute of Standards and Technology+3 种基金Contributions by S.M.,K.H.,K.R.,and D.V.were supported by NSF DMREF Grant No.DMR-1629059 and No.DMR-1629346X.Q.was supported by NSF Grant No.OAC-1835690A.A.acknowledges partial support by CHiMaD(NIST award#70NANB19H005)G.P.was supported by the Los Alamos National Laboratory’s Laboratory Directed Research and Development(LDRD)program’s Directed Research(DR)project#20200104DR。
文摘The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.
基金the National Key R&D Program of China(2018YFA0305800)the Strategic Priority Research Program of Chinese Academy of Sciences(XDB28000000)+2 种基金the National Natural Science Foundation of China(11834014)Beijing Municipal Science and Technology Commission(Z191100007219013)University of Chinese Academy of Sciences。
基金This work was supported by the National Science Foundation(NSF)under award number DMR-1753054.
文摘Under broken time reversal symmetry such as in the presence of external magnetic field or internal magnetization,a transverse voltage can be established in materials perpendicular to both longitudinal current and applied magnetic field,known as classical Hall effect.However,this symmetry constraint can be relaxed in the nonlinear regime,thereby enabling nonlinear anomalous Hall current in time-reversal invariant materials–an underexplored realm with exciting new opportunities beyond classical linear Hall effect.Here,using group theory and first-principles theory,we demonstrate a remarkable ferroelectric nonlinear anomalous Hall effect in time-reversal invariant few-layer WTe_(2) where nonlinear anomalous Hall current switches in odd-layer WTe_(2) except 1T′monolayer while remaining invariant in even-layer WTe_(2) upon ferroelectric transition.This even-odd oscillation of ferroelectric nonlinear anomalous Hall effect was found to originate from the absence and presence of Berry curvature dipole reversal and shift dipole reversal due to distinct ferroelectric transformation in even and odd-layer WTe_(2).Our work not only treats Berry curvature dipole and shift dipole on an equal footing to account for intraband and interband contributions to nonlinear anomalous Hall effect,but also establishes Berry curvature dipole and shift dipole as new order parameters for noncentrosymmetric materials.The present findings suggest that ferroelectric metals and Weyl semimetals may offer unprecedented opportunities for the development of nonlinear quantum electronics.
基金This work was supported by the National Science Foundation(NSF)under award number DMR-1753054Texas A&M University President’s Excellence Fund X-Grants Program.
文摘Nonlinear photocurrent in time-reversal invariant noncentrosymmetric systems such as ferroelectric semimetals sparked tremendous interest of utilizing nonlinear optics to characterize condensed matter with exotic phases.Here we provide a microscopic theory of two types of second-order nonlinear direct photocurrents,magnetic shift photocurrent(MSC)and magnetic injection photocurrent(MIC),as the counterparts of normal shift current(NSC)and normal injection current(NIC)in time-reversal symmetry and inversion symmetry broken systems.
