Density Functional Theory Characterization of the Multiferroicity in Spin Spiral Chain Cuprates

Abstract

The ferroelectricity of the spiral magnets LiCu2O2 and LiCuVO4 was examined by calculating the electric polarizations of their spin spiral states on the basis of density functional theory with spin-orbit coupling. Our work unambiguously reveals that spin-orbit coupling is responsible for the ferroelectricity with the primary contribution from the spin-orbit coupling on the Cu sites, but the asymmetric density distribution responsible for the electric polarization occurs mainly around the O atoms. The electric polarization is calculated to be much greater for the ab- than for the bc-plane spin spiral. The observed spin-spiral plane is found to be consistent with the observed direction of the electric polarization for LiCuVO4, but inconsistent for LiCu2O2.

Phys. Rev. Lett., in print

References in corpus (8)

• Spin current and magneto-electric effect in non-collinear magnets
• Role of the Dzyaloshinskii-Moriya interaction in multiferroic perovskites
• Magnetically driven ferroelectric order in Ni${}_3$V${}_2$O${}_8$
• Bond electronic polarization induced by spin
• Charge Order and the Origin of Giant Magnetocapacitance in LuFe2O4
• Ferroelectric Transition Induced by the Incommensurate Magnetic Ordering in LiCuVO4
• Spin-modulated quasi-1D antiferromagnet LiCuVO_4
• Spin-lattice interaction in the quasi one-dimensional helimagnet LiCu_2O_2

Cited by in corpus (38)

• Multiferroicity, The coupling between magnetic and polarization
• Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3
• First-principles study of improper ferroelectricity in TbMnO3
• First Principles Studies of Multiferroic Materials
• Switching the Ferroelectric Polarization by External Magnetic Fields in the Spin = 1/2 Chain Cuprate LiCuVO4
• Cupric chloride CuCl2 as an S=1/2 chain multiferroic
• Interplay between Jahn-Teller instability, uniaxial magnetism and ferroelectricity in Ca3CoMnO6
• Relationship between Magnetic Structure and Ferroelectricity of LiVCuO4
• Magnetically induced electronic ferroelectricity in half-doped manganites
• Unified Model of Ferroelectricity Induced by Spin Order
• Effect of nonmagnetic substituents Mg and Zn on the phase competition in the multiferroic antiferromagnet MnWO4
• Magnetic excitations in the geometric frustrated multiferroic CuCrO${}_2$
• Thermodynamic Properties of the Anisotropic Frustrated Spin-chain Compound Linarite PbCuSO${}_4$(OH)${}_2$
• Microscopic mechanisms of spin-dependent electric polarization in 3d oxides
• Ferroelectricity from spin supercurrents in LiCuVO4
• Studies of Multiferroic System LiCu2O2 I Sample Characterization and Relationship between Magnetic Properties and Multiferroic Nature
• Origin of the Ising Ferrimagnetism and Spin-Charge Coupling in LuFe2O4
• Quasi-one-dimensional antiferromagnetism and multiferroicity in CuCrO${}_4$
• Magnetic structure and ferroelectric polarization of MnWO4 investigated by density functional calculations and classical spin analysis
• Magnetic ordering and multiferroicity in MnI${}_2$
• Nonrelativistic Multiferroicity in the Nonstoichiometric Spin s=1/2 Spiral Chain Cuprate LiCu2O2
• Magnetism of CuX2 frustrated chains (X = F, Cl, Br): the role of covalency
• Crystal water induced switching of magnetically active orbitals in CuCl2
• Electronic structure, magnetic and dielectric properties of the edge-sharing copper-oxide chain compound NaCu${}_2$O${}_2$
• First-principles study of ferroelectricity induced by p-d hybridization in ferrimagnetic NiFe2O4
• Microscopic mechanisms of spin-dependent electric polarization in 3d oxides
• Spin-lattice coupling mediated multiferroicity in (ND4)2FeCl5D2O
• One- and three-dimensional quantum phase transitions and anisotropy in Rb${}_2$Cu${}_2$Mo${}_3$O${}_{12}$
• Dielectric Anomaly in the Quasi-One-Dimensional Frustrated Spin-1/2 System Rb${}_2$(Cu${}_{1-x}$M${}_x$)${}_2$Mo${}_3$O${}_{12}$ (M=Ni and Zn)
• Helicoidal magnetic structure and ferroelectric polarization in Cu3Nb2O8
• Incommensurate spin density modulation in a copper-oxide chain compound with commensurate charge order
• Magnetic Excitations of the Hybrid Multiferroic (ND4)2FeCl5D2O
• Thermodynamic properties of LiCu${}_2$O${}_2$ multiferroic compound
• Temperature-Dependent Anomalies in the Structure of the (001) Surface of LiCu2O2
• Electronic charge transfer driven by spin cycloidal structure
• Bond distortion effects and electric orders in spiral multiferroic magnets
• Helimagnetism in CrBr${}_2$ and CrIBr
• Investigation of the Structural and Dynamical Properties of the (001) Surface of LiCu2O2