Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density

Raimbault, Nathaniel; Boeij, P.L. de; Berger, J. A.

doi:10.1103/physrevlett.114.066404

Cited by 12 publications

(22 citation statements)

References 38 publications

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“…A different expression for MEMDP density is arrived at within the approach referred to as CTOCD–DZ, whereby the CO diamagnetic term of Equation ( 13 ) is formally set to zero via a continuous translation of the origin [ 38 ]. Analogous results have been obtained via approaches using propagator methods and current density functional theory by Raimbault and coworkers [ 50 , 51 ].…”

Section: Methods Employing Continuous Translation Of the Origin Of Magnetically Induced Current Densitysupporting

confidence: 68%

Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules

et al. 2021

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The electric dipole–magnetic dipole polarizability tensor κ′, introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions kαβ′, which can be integrated all over the three-dimensional space to evaluate components καβ′ and trace καα′. A computational approach to kαβ′, based on frequency-dependent electronic current densities induced by monochromatic light shining on a probe molecule, has been developed. The dependence of kαβ′ on the origin of the coordinate system has been investigated in connection with the corresponding change of καβ′. It is shown that only the trace kαα′ of the density function defined via dynamic current density evaluated using the continuous translation of the origin of the coordinate system is invariant of the origin. Accordingly, this function is recommended as a tool that is quite useful for determining the molecular domains that determine optical activity to a major extent. A series of computations on the hydrogen peroxide molecule, for a number of different HO–OH dihedral angles, is shown to provide a pictorial documentation of the proposed method.

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Section: Methods Employing Continuous Translation Of the Origin Of Magnetically Induced Current Densitysupporting

confidence: 68%

Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules

et al. 2021

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“…In Eq. (40), L 0 is given in terms of QP Green's functions as L 0 (1,2,1 ,2 ) = −iG QP (1,2 )G QP (2,1 ) and the four-point kernel¯ (3,5,4,6) is given bȳ (3,5,4,6) …”

Section: B Interacting Electron-hole Pairsmentioning

confidence: 99%

“…(6), as a factor 1/ω 2 . Moreover, it is common to numerically impose [5,16] In Fig. 1, we plot the optical spectra (q = 0) obtained for LiF and Si inserting χ IP ρρ (z) in Eq.…”

Section: B Smearing Parameter and Conductivity Sum Rulementioning

confidence: 99%

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Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies

et al. 2017

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(2017). Optical properties of periodic systems within the current-current response framework: pitfalls and remedies. Physical Review B (Condensed Matter), 95(15), [155203]. DOI: 10.1103/PhysRevB.95.155203 Published in: Physical Review B (Condensed Matter) Document Version: Publisher's PDF, also known as Version of record Queen's University Belfast -Research Portal: Link to publication record in Queen's University Belfast Research Portal Publisher rights © 2017 American Physical Society. This work is made available online in accordance with the publisher's policies. Please refer to any applicable terms of use of the publisher. General rightsCopyright for the publications made accessible via the Queen's University Belfast Research Portal is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal requirements associated with these rights.Take down policy The Research Portal is Queen's institutional repository that provides access to Queen's research output. Every effort has been made to ensure that content in the Research Portal does not infringe any person's rights, or applicable UK laws. If you discover content in the Research Portal that you believe breaches copyright or violates any law, please contact openaccess@qub.ac.uk. We compare the optical absorption of extended systems using the density-density and current-current linear response functions calculated within many-body perturbation theory. The two approaches are formally equivalent for a finite momentum q of the external perturbation. At q = 0, however, the equivalence is maintained only if a small q expansion of the density-density response function is used. Moreover, in practical calculations, this equivalence can be lost if one naively extends the strategies usually employed in the density-based approach to the current-based approach. Specifically, we discuss the use of a smearing parameter or of the quasiparticle lifetimes to describe the finite width of the spectral peaks and the inclusion of electron-hole interaction. In those instances, we show that the incorrect definition of the velocity operator and the violation of the conductivity sum rule introduce unphysical features in the optical absorption spectra of three paradigmatic systems: silicon (semiconductor), copper (metal) and lithium fluoride (insulator). We then demonstrate how to correctly introduce lifetime effects and electron-hole interactions within the current-based approach.

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“…We now consider inversion-symmetric Fu-Kane-mele model of 3d TIs [4] for concreteness, where the Maxwellian (B(t) × r)/2 term generates no polarization [22], so that we can focus on the topological part of A of interest.Considering general space-time dependent axion field a(r, t) and treating the paramagnetic and diamagnetic parts on equal footing [21], we obtain the following equation for the topological induced current,…”

Section: Dynamical Axion Responsementioning

confidence: 99%

Signatures of topological phase transition in3dtopological insulators from dynamical axion response

Makhfudz

2016

Phys. Rev. B

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Axion electrodynamics, first proposed in the context of particle physics, manifests itself in condensed matter physics in the topological field theory description of 3d topological insulators and gives rise to magnetoelectric effect, where applying magnetic (electric) field B(E) induces polarization (magnetization) p(m). We use linear response theory to study the associated topological current using the Fu-Kane-Mele model of 3d topological insulators in the presence of time-dependent uniform weak magnetic field. By computing the dynamical current susceptibility χ jpjp ij (ω), we discover from its static limit an 'order parameter' of the topological phase transition between weak topological (or ordinary) insulator and strong topological insulator, found to be continuous.The χ jpjp ij (ω) shows a sign-changing singularity at a critical frequency with suppressed strength in the topological insulating state. Our results can be verified in current noise experiment on 3d TI candidate materials for the detection of such topological phase transition.

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Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density

Cited by 12 publications

References 38 publications

Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules

Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules

Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies

Signatures of topological phase transition in3dtopological insulators from dynamical axion response

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