Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent y...Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demonstrates the fast growing interest in this field. In these studies, the first-principles calculation has played a pioneer role in the experiment explanation, mechanism discovery and prediction of novel multiferroics or magnetoelectric materials. In this review, we discuss, by no means comprehensively, the extensive applications and successful achievements of first-principles approach in the study of multiferroicity, magnetoelectric effect and tunnel junctions. In particular, we introduce some our recently developed methods, e.g., the orbital selective external potential method, which prove to be powerful tools in the finding of mechanisms responsible for the intriguing phenomena occurred in multiferroics or magnetoelectric materials. We also summarize first-principles studies on three types of electric control of magnetism, which is the common goal of both spintronics and multiferroics. Our review offers in depth understanding on the origin of ferroelectricity in transition metal oxides, and the coexistence of ferroelectricity and ordered magnetism, and might be helpful to explore novel multiferroic or magnetoelectric materials in the future.展开更多
We investigate the topological phase transition driven by non-local electronic correlations in a realistic quantum anomalous Hall model consisting of d_(xy)–d_(x^(2)-y^(2)) orbitals. Three topologically distinct phas...We investigate the topological phase transition driven by non-local electronic correlations in a realistic quantum anomalous Hall model consisting of d_(xy)–d_(x^(2)-y^(2)) orbitals. Three topologically distinct phases defined in the noninteracting limit evolve to different charge density wave phases under correlations. Two conspicuous conclusions were obtained: The topological phase transition does not involve gap-closing and the dynamical fluctuations significantly suppress the charge order favored by the next nearest neighbor interaction. Our study sheds light on the stability of topological phase under electronic correlations, and we demonstrate a positive role played by dynamical fluctuations that is distinct to all previous studies on correlated topological states.展开更多
We report the surface electronic structure of niobium phosphide NbP single crystal on （001） surface by vacuum ultraviolet angle-resolved photoemission spectroscopy. Combining with our first principle calculations, w...We report the surface electronic structure of niobium phosphide NbP single crystal on （001） surface by vacuum ultraviolet angle-resolved photoemission spectroscopy. Combining with our first principle calculations, we identify the existence of the Fermi arcs originated from topological surface states. Furthermore, the surface states exhibit circular dichroism pattern, which may correlate with its non-trivial spin texture. Our results provide critical evidence for the existence of the Weyl Fermions in NbP, which lays the foundation for further research.展开更多
We present a detailed study on the magnetic coercivity of Co/CoO-MgO core-shell systems, which exhibits a large exchange bias due to an increase of the uncompensated spin density at the interface between the CoO shell...We present a detailed study on the magnetic coercivity of Co/CoO-MgO core-shell systems, which exhibits a large exchange bias due to an increase of the uncompensated spin density at the interface between the CoO shell and the metallic Co core by replacing Co by Mg within the CoO shell. We find a large magnetic coercivity of 7120 Oe around the electrical percolation threshold of the Co/CoO core/shell particles, while samples with a smaller or larger Co metal volume fraction show a considerably smaller coercivity. Thus, this study may lead to a route to improving the magnetic properties of artificial magnetic material in view of potential applications.展开更多
The Weyl semimetal has emerged as a new topologically nontrivial phase of matter,hosting low-energy excitations of massless Weyl fermions.Here,we present a comprehensive study of a type-ⅡWeyl semimetal WP2.Transport ...The Weyl semimetal has emerged as a new topologically nontrivial phase of matter,hosting low-energy excitations of massless Weyl fermions.Here,we present a comprehensive study of a type-ⅡWeyl semimetal WP2.Transport studies show a butterfly-like magnetoresistance at low temperature,reflecting the anisotropy of the electron Fermi surfaces.This four-lobed feature gradually evolves into a two-lobed variant with an increase in temperature,mainly due to the reduced relative contribution of electron Fermi surfaces compared to hole Fermi surfaces for magnetoresistance.Moreover,an angle-dependent Berry phase is also discovered,based on quantum oscillations,which is ascribed to the effective manipulation of extremal Fermi orbits by the magnetic field to feel nearby topological singularities in the momentum space.The revealed topological character and anisotropic Fermi surfaces of the WP2 substantially enrich the physical properties of Weyl semimetals,and show great promises in terms of potential topological electronic and Fermitronic device applications.展开更多
As the first magnetic kagome material to exhibit the charge density wave(CDW)order,FeGe has attracted much attention in recent research.Similar to AV_(3)Sb_(5)(A=K,Cs,Rb),FeGe exhibits the CDW pattern with an in-plane...As the first magnetic kagome material to exhibit the charge density wave(CDW)order,FeGe has attracted much attention in recent research.Similar to AV_(3)Sb_(5)(A=K,Cs,Rb),FeGe exhibits the CDW pattern with an in-plane 2×2 structure and the existence of van Hove singularities near the Fermi level.However,sharply different from AV_(3)Sb_(5)which has phonon instability at M point,all the theoretically calculated phonon frequencies in FeGe remain positive.Based on first-principles calculations,we surprisingly find that the maximum of nesting function is at K point instead of M point.Two Fermi pockets with Fe-d_(xz)and Fe-d_(x^(2)-y^(2))/d_(xy)orbital characters have large contribution to the Fermi nesting,which evolve significantly with k_(z),indicating the highly three-dimensional(3D)feature of FeGe in contrast to AV_(3)Sb_(5).Considering the effect of local Coulomb interaction,we reveal that the instability at K point is significantly suppressed due to the sublattice interference mechanism.Meanwhile,the wave functions nested by vector M have many ingredients located at the same Fe site,thus the instability at M point is enhanced.This indicates that the electron correlation,rather than electron-phonon interaction,plays a key role in the CDW transition at M point.展开更多
One hallmark of Weyl semimetals is the emergence of Fermi arcs(FAs) in surface Brillouin zones, where FAs connect the projected Weyl nodes of opposite chiralities. Unclosed FAs can give rise to various exotic effects ...One hallmark of Weyl semimetals is the emergence of Fermi arcs(FAs) in surface Brillouin zones, where FAs connect the projected Weyl nodes of opposite chiralities. Unclosed FAs can give rise to various exotic effects that have attracted tremendous research interest. Configurations of FAs are usually thought to be determined fully by the band topology of the bulk states, which seems impossible to manipulate. Here, we show that FAs can be simply modified by a surface gate voltage. Because the penetration length of the surface states depends on the in-plane momentum, a surface gate voltage induces an effective energy dispersion. As a result, a continuous deformation of the surface band can be implemented by tuning the surface gate voltage. In particular, as the saddle point of the surface band meets the Fermi energy, the topological Lifshitz transition takes place for the FAs,during which the Weyl nodes switch their partners connected by the FAs. Accordingly, the magnetic Weyl orbits composed of the FAs on opposite surfaces and chiral Landau bands inside the bulk change their configurations.We show that such an effect can be probed by the transport measurements in a magnetic field, in which the switch-on and switch-off conductances by the surface gate voltage signal the Lifshitz transition. Our work opens a new route for manipulating the FAs by surface gates and exploring novel transport phenomena associated with the topological Lifshitz transition.展开更多
基金supported by the National Basic Research Program of China (2014CB921104, 2013CB922301)the National Natural Science Foundation of China (61125403)+2 种基金Program of Shanghai Subject Chief ScientistFundamental Research Funds for the central universities (ECNU)Hang-Chen Ding acknowledges the support from ECNU-PY2012001
文摘Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demonstrates the fast growing interest in this field. In these studies, the first-principles calculation has played a pioneer role in the experiment explanation, mechanism discovery and prediction of novel multiferroics or magnetoelectric materials. In this review, we discuss, by no means comprehensively, the extensive applications and successful achievements of first-principles approach in the study of multiferroicity, magnetoelectric effect and tunnel junctions. In particular, we introduce some our recently developed methods, e.g., the orbital selective external potential method, which prove to be powerful tools in the finding of mechanisms responsible for the intriguing phenomena occurred in multiferroics or magnetoelectric materials. We also summarize first-principles studies on three types of electric control of magnetism, which is the common goal of both spintronics and multiferroics. Our review offers in depth understanding on the origin of ferroelectricity in transition metal oxides, and the coexistence of ferroelectricity and ordered magnetism, and might be helpful to explore novel multiferroic or magnetoelectric materials in the future.
基金supported by the National Natural Science Foundation of China (Grant No. 11874263)the National Key R&D Program of China (Grant No. 2017YFE0131300)Shanghai Technology Innovation Action Plan (2020-Integrated Circuit Technology Support Program 20DZ1100605,2021-Fundamental Research Area 21JC1404700)。
文摘We investigate the topological phase transition driven by non-local electronic correlations in a realistic quantum anomalous Hall model consisting of d_(xy)–d_(x^(2)-y^(2)) orbitals. Three topologically distinct phases defined in the noninteracting limit evolve to different charge density wave phases under correlations. Two conspicuous conclusions were obtained: The topological phase transition does not involve gap-closing and the dynamical fluctuations significantly suppress the charge order favored by the next nearest neighbor interaction. Our study sheds light on the stability of topological phase under electronic correlations, and we demonstrate a positive role played by dynamical fluctuations that is distinct to all previous studies on correlated topological states.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11174124,11274068,11374137,11421404 and 13ZR1451700the National Basic Research Program of China(973 Program)under Grant No 2012CB921402
文摘We report the surface electronic structure of niobium phosphide NbP single crystal on （001） surface by vacuum ultraviolet angle-resolved photoemission spectroscopy. Combining with our first principle calculations, we identify the existence of the Fermi arcs originated from topological surface states. Furthermore, the surface states exhibit circular dichroism pattern, which may correlate with its non-trivial spin texture. Our results provide critical evidence for the existence of the Weyl Fermions in NbP, which lays the foundation for further research.
基金supported by the National Basic Research Program of China(Grant No.2012CB932304)the National Natural Science Foundation of China(Grant Nos.U1232210,91122035,11174124,and 11374137)+1 种基金the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.14KJB140003)the Priority Academic Program Development of Jiangsu Higher Education Institutions,China
文摘We present a detailed study on the magnetic coercivity of Co/CoO-MgO core-shell systems, which exhibits a large exchange bias due to an increase of the uncompensated spin density at the interface between the CoO shell and the metallic Co core by replacing Co by Mg within the CoO shell. We find a large magnetic coercivity of 7120 Oe around the electrical percolation threshold of the Co/CoO core/shell particles, while samples with a smaller or larger Co metal volume fraction show a considerably smaller coercivity. Thus, this study may lead to a route to improving the magnetic properties of artificial magnetic material in view of potential applications.
基金Supported by the National Natural Science Foundation of China(Grant Nos.11974324,11804326,U1832151,and 11674296),the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDC07010000)the National Key Research and Development Program of China(Grant No.2017YFA0403600)+4 种基金the Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000)the Hefei Science Center CAS(Grant No.2018HSC-UE014)the Jiangsu Provincial Science Foundation for Youth(Grant No.BK20170821)the National Natural Science Foundation of China for Youth(Grant No.11804160)the Anhui Provincial Natural Science Foundation(Grant No.1708085MF136)。
文摘The Weyl semimetal has emerged as a new topologically nontrivial phase of matter,hosting low-energy excitations of massless Weyl fermions.Here,we present a comprehensive study of a type-ⅡWeyl semimetal WP2.Transport studies show a butterfly-like magnetoresistance at low temperature,reflecting the anisotropy of the electron Fermi surfaces.This four-lobed feature gradually evolves into a two-lobed variant with an increase in temperature,mainly due to the reduced relative contribution of electron Fermi surfaces compared to hole Fermi surfaces for magnetoresistance.Moreover,an angle-dependent Berry phase is also discovered,based on quantum oscillations,which is ascribed to the effective manipulation of extremal Fermi orbits by the magnetic field to feel nearby topological singularities in the momentum space.The revealed topological character and anisotropic Fermi surfaces of the WP2 substantially enrich the physical properties of Weyl semimetals,and show great promises in terms of potential topological electronic and Fermitronic device applications.
基金supported by the National Natural Science Foundation of China(Grant Nos.12188101,11834006,12004170,and 12334007)the National Key R&D Program of China(Grant No.2022YFA1403601)+2 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20200326)the excellent programme in Nanjing Universitysupported by the New Cornerstone Science Foundation through the XPLORER PRIZE。
文摘As the first magnetic kagome material to exhibit the charge density wave(CDW)order,FeGe has attracted much attention in recent research.Similar to AV_(3)Sb_(5)(A=K,Cs,Rb),FeGe exhibits the CDW pattern with an in-plane 2×2 structure and the existence of van Hove singularities near the Fermi level.However,sharply different from AV_(3)Sb_(5)which has phonon instability at M point,all the theoretically calculated phonon frequencies in FeGe remain positive.Based on first-principles calculations,we surprisingly find that the maximum of nesting function is at K point instead of M point.Two Fermi pockets with Fe-d_(xz)and Fe-d_(x^(2)-y^(2))/d_(xy)orbital characters have large contribution to the Fermi nesting,which evolve significantly with k_(z),indicating the highly three-dimensional(3D)feature of FeGe in contrast to AV_(3)Sb_(5).Considering the effect of local Coulomb interaction,we reveal that the instability at K point is significantly suppressed due to the sublattice interference mechanism.Meanwhile,the wave functions nested by vector M have many ingredients located at the same Fe site,thus the instability at M point is enhanced.This indicates that the electron correlation,rather than electron-phonon interaction,plays a key role in the CDW transition at M point.
基金supported by the National Natural Science Foundation of China (Grant Nos. 12074172, 12222406, and 12174182)the State Key Program for Basic Researches of China (Grant No. 2021YFA1400403)+1 种基金the Fundamental Research Funds for the Central Universities, the startup grant at Nanjing Universitythe Excellent Programme at Nanjing University。
文摘One hallmark of Weyl semimetals is the emergence of Fermi arcs(FAs) in surface Brillouin zones, where FAs connect the projected Weyl nodes of opposite chiralities. Unclosed FAs can give rise to various exotic effects that have attracted tremendous research interest. Configurations of FAs are usually thought to be determined fully by the band topology of the bulk states, which seems impossible to manipulate. Here, we show that FAs can be simply modified by a surface gate voltage. Because the penetration length of the surface states depends on the in-plane momentum, a surface gate voltage induces an effective energy dispersion. As a result, a continuous deformation of the surface band can be implemented by tuning the surface gate voltage. In particular, as the saddle point of the surface band meets the Fermi energy, the topological Lifshitz transition takes place for the FAs,during which the Weyl nodes switch their partners connected by the FAs. Accordingly, the magnetic Weyl orbits composed of the FAs on opposite surfaces and chiral Landau bands inside the bulk change their configurations.We show that such an effect can be probed by the transport measurements in a magnetic field, in which the switch-on and switch-off conductances by the surface gate voltage signal the Lifshitz transition. Our work opens a new route for manipulating the FAs by surface gates and exploring novel transport phenomena associated with the topological Lifshitz transition.
