Generalization of microscopic multipoles and cross-correlated phenomena by their orderings

Kusunose, Hiroaki; Hayami, Satoru

doi:10.1088/1361-648x/ac9209

Cited by 20 publications

(7 citation statements)

References 86 publications

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“…101) When the temperature is lowered, the remaining triangle occupied by Ir 4+ is expected to show the T , either of which can be the primary order parameter in the LT phase. Since there is correspondence as T u ↔ xzs y − yzs x and M α z ↔ (3z 2 − r 2 )s z − z(xs x + ys y ) based on the augmented multipole description, 90,116) the quantitative difference between them appears when an external magnetic field is applied; yz(zx)-type distortion is dominantly observed under the x-directional magnetic field in the T ) order. To summarize, we have proposed a possible scenario for two hidden phases in Ca 5 Ir 3 O 12 on the basis of the augmented multipole description and the SRMS measurement.…”

Section: Mp Rank Basismentioning

confidence: 99%

Cluster Toroidal Multipoles Formed by Electric-Quadrupole and Magnetic-Octupole Trimers: A Possible Scenario for Hidden Orders in Ca$_5$Ir$_3$O$_{12}$

Hayami¹,

Tsutsui²,

Hanate³

et al. 2023

Preprint

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Cluster multipole orderings composed of atomic high-rank multipole moments are theoretically investigated with a 5d-electron compound Ca5Ir3O12 in mind. Ca5Ir3O12 exhibits two hidden orders: One is an intermediate-temperature phase with time-reversal symmetry and the other is a low-temperature phase without time-reversal symmetry. By performing the symmetry and augmented multipole analyses for a d-orbital model under the hexagonal point group D 3h , we find that the 120 • -type ordering of the electric quadrupole corresponds to cluster electric toroidal dipole ordering with the electric ferroaxial moment, which can become the microscopic origin of the intermediate-temperature phase in Ca5Ir3O12. Furthermore, based on 193 Ir synchrotron-radiation-based Mössbauer spectroscopy, we propose that the low-temperature phase in Ca5Ir3O12 is regarded as a coexisting state with cluster electric toroidal dipole and cluster magnetic toroidal quadrupole, the latter of which is formed by the 120 • -type ordering of the magnetic octupole and accompanies a small uniform magnetization as a secondary effect. Our results provide a clue to two hidden phases in Ca5Ir3O12.

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Section: Mp Rank Basismentioning

confidence: 99%

Cluster Toroidal Multipoles Formed by Electric-Quadrupole and Magnetic-Octupole Trimers: A Possible Scenario for Hidden Orders in Ca$_5$Ir$_3$O$_{12}$

Hayami¹,

Tsutsui²,

Hanate³

et al. 2023

Preprint

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show abstract

“…In order to perform symmetry-adapted modeling, we introduce the complete orthonormal basis set that is classified according to the point-group symmetry. Such a basis set is called as "Symmetry-Adapted Multipole Basis" (SAMB), in which any anisotropy is described by means of multipolar anisotropy [19]. Let us first discuss the SAMB in the case of isolated cluster systems such as molecules and quantum dots in Sec.…”

Section: Symmetry-adapted Multipole Basismentioning

confidence: 99%

Symmetry-adapted modeling for molecules and crystals

Kusunose¹,

Oiwa²,

Hayami³

2023

Preprint

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We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the complete symmetry-adapted multipole basis set to describe any of electronic degrees of freedom in isolated cluster systems and periodic crystals. The symmetry-adapted modeling is then achieved by expressing the Hamiltonian in terms of the linear combination of these bases belonging to the identity irreducible representation, and the model parameters (linear coefficients) in the Hamiltonian can be determined so as to reproduce the electronic structures given by the density-functional computation. We demonstrate our method for the modeling of graphene, and emphasize usefulness of the symmetry-adapted basis to analyze and predict physical phenomena and spontaneous symmetry breaking in a phase transition. The present method is complementary to de-facto standard Wannier tight-binding modeling, and it provides us with a fundamental basis to develop a symmetry-based analysis for materials science.

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“…We discuss the relationship between the electric axial moment and local odd-parity crystalline electric field by introducing four types of multipoles (electric, magnetic, electric toroidal, and magnetic toroidal multipoles) with different spatial-inversion and time-reversal parities [72]; the electric (magnetic toroidal) multipole corresponds to the time-reversal even (odd) polar tensor, while the electric toroidal (magnetic) multipole corresponds to the time-reversal even (odd) axial tensor. We consider the one-dimensional zigzag chain along the x direction in Fig.…”

Section: Electric Axial Moment Under Locally Asymmetric Crystal Fieldmentioning

confidence: 99%

Electric Ferro-Axial Moment as Nanometric Rotator and Source of Longitudinal Spin Current

2022

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We theoretically investigate electronic orderings with the electric axial moment without breakings of both spatial inversion and time-reversal symmetries in the zigzag-chain system. Especially, we elucidate the role of the local odd-parity hybridization arising from locally noncentrosymmetric lattice structures based on symmetry and microscopic model analyses. We show that the odd-parity crystalline electric field gives rise to an effective cross-product coupling between the electric dipole and electric toroidal dipole, the latter of which corresponds to the electric axial moment. As a result, the staggered component of the electric axial moment is induced by applying an external electric field, while its uniform component is induced via the appearance of staggered electric dipole ordering. We also show that uniform electric quadrupole ordering accompanies uniform electric axial moment. Furthermore, we discuss transverse magnetization as a consequence of the orderings with the uniform electric axial moment. Our results extend the scope of materials exhibiting electric axial ordering to those with locally noncentrosymmetric lattice structures.

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Generalization of microscopic multipoles and cross-correlated phenomena by their orderings

Cited by 20 publications

References 86 publications

Cluster Toroidal Multipoles Formed by Electric-Quadrupole and Magnetic-Octupole Trimers: A Possible Scenario for Hidden Orders in Ca$_5$Ir$_3$O$_{12}$

Cluster Toroidal Multipoles Formed by Electric-Quadrupole and Magnetic-Octupole Trimers: A Possible Scenario for Hidden Orders in Ca$_5$Ir$_3$O$_{12}$

Symmetry-adapted modeling for molecules and crystals

Electric Ferro-Axial Moment as Nanometric Rotator and Source of Longitudinal Spin Current

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