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Physical Review B - February 2023

Physical Review B

covering condensed matter and materials physics
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Volume 107, Issues 5 - 8

February 2023
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Highlights

Editors' Suggestion
Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries
Tobias Brink, Lena Langenohl, Hanna Bishara, and Gerhard Dehm
Phys. Rev. B 107, 054103 (2023) – Published 10 February 2023

It has been reported that different ordered structures can appear at the same grain boundaries. Thermodynamically, they can be regarded as interface phases ("complexions"). The authors use atomistic simulations to show that several fcc transition and post-transition metals exhibit the same two grain boundary phases in [111] tilt grain boundaries. This remains true even when using unphysical pair potentials, highlighting that the occurrence of different grain boundary phases is not an exceptional special case, but common across different materials.

Editors' Suggestion
Ferroelectric switching pathways and domain structure of SrBi2(Ta,Nb)2O9 from first principles
Nabaraj Pokhrel and Elizabeth A. Nowadnick
Phys. Rev. B 107, 054108 (2023) – Published 23 February 2023

The energy barrier for polarization reversal is a key property that impacts the performance of ferroelectric materials. Here, the authors combine symmetry analysis and first-principles calculations to understand the origin of low-energy polarization switching in the Aurivillius-phase ferroelectrics SrBi2Ta2O9 and SrBi2Nb2O9. They show that polarization reverses via a low-energy two-step process facilitated by nonpolar structural order parameter rotations. Analysis of the ferroelectric domain structure shows that the formation of domain wall vortices is energetically favorable.

Editors' Suggestion
Influence of chirp and carrier-envelope phase on noninteger high-harmonic generation
Maximilian Graml, Maximilian Nitsch, Adrian Seith, Ferdinand Evers, and Jan Wilhelm
Phys. Rev. B 107, 054305 (2023) – Published 8 February 2023

For high-harmonic generation, an intense laser pulse is targeted on a substrate producing high-frequency electromagnetic radiation. The high-harmonic spectrum emitted is strongly influenced by the properties of the substrate material and the laser pulse waveform. Here, the authors derive a simple analytical formula that describes the relation between laser pulse parameters and peak positions in the high-harmonic spectrum. The formula explains quantitatively why the high-harmonic spectrum may peak at frequencies that are not integer multiples of the laser pumping frequency.

Editors' Suggestion
Surface dynamics of graphite probed by soft x-ray linear dichroism in Auger-emission yield
G. Schiwietz, T. Kachel, R. Mitzner, and K. Holldack
Phys. Rev. B 107, 054306 (2023) – Published 13 February 2023

Element-specific investigation of the dynamics of surface atoms is not a trivial task. Here, the authors show that time-resolved near-edge x-ray absorption for strongly anisotropic excitation resonances – combined with Auger-electron detection – yields such information, whereby the small Auger-electron escape depth provides surface sensitivity. The method is applied to highly oriented graphite in a pump-probe scheme, based on femtosecond laser excitation and x-ray probe pulses with variable polarization direction and delay time, both of which influence transient changes in the KVV Auger yield.

Editors' Suggestion
Multipartite entanglement in the one-dimensional spin-1/2 Heisenberg antiferromagnet
Varun Menon, Nicholas E. Sherman, Maxime Dupont, Allen O. Scheie, D. Alan Tennant, and Joel E. Moore
Phys. Rev. B 107, 054422 (2023) – Published 17 February 2023

Multipartite entanglement was thought to be intrinsically difficult to measure in solids, but recent work has established connections between multipartite entanglement, dynamic susceptibilities, and neutron scattering data, via the quantum Fisher information. This work focuses on the paradigmatic spin-half chain and shows that there are further simplifications: even static structure factors contain quantitative information about multipartite entanglement at low temperatures. Theory, numerics, and experiment then suggest that a high degree of multipartite entanglement is observable in Heisenberg chain compounds, including KCuF3.

Editors' Suggestion
Scanning tunneling spectroscopy of Majorana zero modes in a Kitaev spin liquid
Tim Bauer, Lucas R. D. Freitas, Rodrigo G. Pereira, and Reinhold Egger
Phys. Rev. B 107, 054432 (2023) – Published 22 February 2023

The experimental detection of Majorana zero modes represents a major open problem. In topological superconductors, scanning tunneling spectroscopy provides evidence through zero-bias conductance peaks, which can however be confused with disorder-induced Andreev states. The theory here suggests that the Majorana zero modes bound to vortices in Kitaev spin liquids offer a more favorable testing ground: the Majorana-induced conductance features found are quite distinct from those of an alternative scenario based on magnons.

Editors' Suggestion
Heat conduction in herbertsmithite: Field dependence at the onset of the quantum spin liquid regime
Quentin Barthélemy, Étienne Lefrançois, Jordan Baglo, Patrick Bourgeois-Hope, Dipranjan Chatterjee, Pierre Lefloïc, Matias Velázquez, Victor Balédent, Bernard Bernu, Nicolas Doiron-Leyraud, Fabrice Bert, Philippe Mendels, and Louis Taillefer
Phys. Rev. B 107, 054434 (2023) – Published 23 February 2023

Thermal conductivity and thermal Hall effect measurements in the quantum kagome antiferromagnet herbertsmithite reveal that there is no significant contribution to the heat conduction from mobile spin excitations. A clear field dependence of the thermal conductivity is discovered to onset at a new temperature scale, attributed to the establishment of a quantum spin liquid and the gradual polarization of magnetic defects. Their magnetization profile is extracted and found incompatible with a Brillouin function, indicating that they are not isolated paramagnetic objects.

Editors' Suggestion
Spin wave spectra of single crystal CoPS3
A. R. Wildes, B. Fåk, U. B. Hansen, M. Enderle, J. R. Stewart, L. Testa, H. M. Rønnow, C. Kim, and Je-Geun Park
Phys. Rev. B 107, 054438 (2023) – Published 27 February 2023

CoPS3 is a van der Waals antiferromagnet with the Co2+ ions forming decoupled honeycomb layers. It was a candidate to host exotic magnetic properties such as valence-bond states or Kitaev-like physics. Here, the authors show, using neutron inelastic scattering, that CoPS3 does not have these states. Instead, well-defined excitations are observed that are accurately modeled using linear spin wave theory with high-spin S=3/2 and biaxial single-ion anisotropy, giving insight for the reasons behind the absence of exotic states.

Editors' Suggestion
Spin-dependent coupling of supercurrent and nonequilibrium quasiparticles in high-field superconductors
P. Maier and D. Beckmann
Phys. Rev. B 107, 054504 (2023) – Published 8 February 2023

The interplay of the spin degree of freedom with supercurrents is investigated here in the context of superconducting spintronics. Based on a recent theoretical prediction, the authors experimentally demonstrate a spin-dependent coupling of supercurrent and nonequilibrium quasiparticles. The coupling appears when the superconductor is subject to a large spin splitting, in this case a Zeeman splitting induced by an applied magnetic field. The results may be useful for the mutual control of spin-polarized supercurrents and quasiparticles in superconducting spintronics devices.

Editors' Suggestion
Melting of MgSiO3 determined by machine learning potentials
Jie Deng, Haiyang Niu, Junwei Hu, Mingyi Chen, and Lars Stixrude
Phys. Rev. B 107, 064103 (2023) – Published 13 February 2023

The melting temperature of MgSiO3 is crucial in controlling the interior structures and dynamics of Earth and super-Earths. Here, the authors propose an iterative learning scheme that combines enhanced sampling, feature selection, and deep learning, and develop a unified machine learning potential of ab initio quality. This is valid over a wide pressure-temperature range to determine the melting temperature of MgSiO3. Modeling based on these results shows that heat flux from the core to the mantle is favorable of generating magnetic fields.

Editors' Suggestion
Nonlinear spin current of photoexcited magnons in collinear antiferromagnets
Kosuke Fujiwara, Sota Kitamura, and Takahiro Morimoto
Phys. Rev. B 107, 064403 (2023) – Published 1 February 2023

Generation of spin currents is currently actively studied from the viewpoint of magnon spintronics. Here, the authors propose that ac electric field can excite magnons and induce nonlinear spin currents in antiferromagnets with broken inversion symmetry. In particular, they show that linearly polarized light generates magnon spin shift current that originates from the nontrivial geometry of the magnon band and is closely related to the electronic shift current in semiconductors. The authors demonstrate that the photoinduced spin current is accessible for measurements in the multiferroic compound Mn2Mo3O8.

Editors' Suggestion
Elucidation of orbital moment, anisotropy, and magnetic damping in epitaxial Fe3O4 films
C. Love, J. E. Beevers, B. Achinuq, R. Fan, K. Matsuzaki, T. Susaki, V. K. Lazarov, S. S. Dhesi, G. van der Laan, and S. A. Cavill
Phys. Rev. B 107, 064414 (2023) – Published 13 February 2023

Fe3O4, the archetypal half metal, is one of the most studied magnetic materials to date, yet still the cause of intense debate regarding its physical characteristics. One particular property, the magnitude of the orbital moment, has been contested for over a decade with previous works measuring either a vanishingly small or a large orbital moment. Using complementary spectroscopic techniques, the authors demonstrate here that a finite orbital moment exists in Fe3O4, in addition to observing the interplay between defects, anisotropy, and magnetic damping.

Editors' Suggestion
Magnons, magnon bound pairs, and their hybrid spin-multipolar topology
Alexander Mook, Rhea Hoyer, Jelena Klinovaja, and Daniel Loss
Phys. Rev. B 107, 064429 (2023) – Published 28 February 2023

The fully polarized ferromagnetic ground state is arguably the least quantum of all magnetic ground states. Nonetheless, the authors show that it can support topological quantum spin excitations with exotic spin-multipolar properties if spin conservation is broken. These excitations are superpositions of dipolar magnons and quadrupolar two-magnon bound states. As a result of their topology, such quantum ferromagnets exhibit both chiral edge excitations, akin to edge states in Chern insulators but at finite energy, and an intrinsic thermal Hall effect.

Editors' Suggestion
Nodeless superconductivity in the noncentrosymmetric compound ThIrSi
D. Tay, T. Shang, Priscila F. S. Rosa, F. B. Santos, J. D. Thompson, Z. Fisk, H.-R. Ott, and T. Shiroka
Phys. Rev. B 107, 064507 (2023) – Published 14 February 2023

ThIrSi is a noncentrosymmetric superconductor, where the presence of the heavy element Th results in a strong antisymmetric spin-orbit coupling (ASOC). A strong ASOC causes the splitting of the Fermi surface and may lead to unconventional triplet superconductivity or to multiband superconductivity. By combining μSR, NMR, and magnetometry measurements, the authors show here that, despite the strong ASOC, ThIrSi exhibits only nodeless superconductivity, most likely of multiband nature.

Editors' Suggestion
Resolving Hall and dissipative viscosity ambiguities via boundary effects
Pranav Rao and Barry Bradlyn
Phys. Rev. B 107, 075148 (2023) – Published 22 February 2023

In fluids without rotational symmetry, different components of the viscosity tensor can lead to physically indistinguishable effects in the bulk of a system. This "viscous redundancy" plays a role for both dissipative and nondissipative (time reversal odd) viscosities in two dimensions. Here, the authors examine the physical implications of the viscous redundancy for two-dimensional anisotropic fluids, providing microscopic examples of the redundancy and showing it can be resolved by studying wave propagation at the boundary of the fluid.

Editors' Suggestion
Surface exciton formation on InP(110)−(1×1) studied by time- and angle-resolved photoemission spectroscopy
Hiroshi Tanimura, Katsumi Tanimura, and Jun'ichi Kanasaki
Phys. Rev. B 107, 075304 (2023) – Published 23 February 2023

Time- and angle-resolved photoemission spectroscopy provides the ability to obtain deeper insight into the wave functions of excitons in semiconductors. In this paper, the method reveals that the exciton formed on InP(110)-(1x1) surface has a spheroidal radial probability density; the spread is 44 Å in the planes parallel to the surface, while it is confined within the surface region with 6-Å depth. Both the reduced screening and two-dimensional confinements at the surface govern the quasi–two-dimensional characteristics.

Editors' Suggestion
Charge quenching at defect states in transition metal dichalcogenide–graphene van der Waals heterobilayers
Daniel Hernangómez-Pérez, Andrea Donarini, and Sivan Refaely-Abramson
Phys. Rev. B 107, 075419 (2023) – Published 14 February 2023

The electronic and spin properties of van der Waals materials are greatly influenced by the atomic features of the interface. Combining ab initio methods, model Hamiltonian, and quantum master equation, the authors calculate the electronic transition times and the dynamics of electron population and depopulation of chalcogen vacancies at the interface between graphene and transition metal dichalcogenides. Their findings give insight into the semiclassical dynamics, reveal the interplay between lattice symmetry and spin through the spin-orbit interaction, and examine its impact on the charge quenching.

Editors' Suggestion
Charge carrier density dependent Raman spectra of graphene encapsulated in hexagonal boron nitride
J. Sonntag, K. Watanabe, T. Taniguchi, B. Beschoten, and C. Stampfer
Phys. Rev. B 107, 075420 (2023) – Published 14 February 2023

The authors use low-temperature Raman spectroscopy measurements on gate-tunable graphene encapsulated in hBN to explore in detail the Raman G and 2D mode frequencies and linewidths as function of the charge carrier density. This study provides a reference for Raman spectroscopy on ultraflat high-quality graphene (with a minimum 2D Raman line width of 14.5 cm−1) and is useful to investigate electron-phonon coupling and to benchmark graphene samples (including graphene-based heterostructures) when using Raman spectroscopy for process monitoring.

Editors' Suggestion
Trajectory dependence of electronic energy-loss straggling at keV ion energies
S. Lohmann, R. Holeňák, P. L. Grande, and D. Primetzhofer
Phys. Rev. B 107, 085110 (2023) – Published 7 February 2023

Accurate knowledge of ion energy deposition in materials is imperative for a wealth of scientific and technological applications. Here, the authors measure the energy-loss straggling, i.e., the energy distribution variance of transmitted ions, for keV ions of H, He, B, and Si in Si membranes. Straggling exhibits a significant trajectory dependence for all ions. Studying the velocity dependence of electronic energy-loss straggling and calculating transport cross sections, the authors obtain strong evidence for contributions of electron-promotion events to ion energy loss at low velocities.

Editors' Suggestion
Entanglement dynamics and phase transitions of the Floquet cluster spin chain
Alberto D. Verga
Phys. Rev. B 107, 085116 (2023) – Published 9 February 2023

One of the challenges in quantum information is to create quantum states that can be used as resources, for instance, in the measurement-based model of quantum computing. Here, the author investigates the generation, through a dynamical phase transition, of a topological entangled state, by the Floquet evolution of a chain of spins, whose ground state is the so-called cluster state, acted upon by a quantum walker. The nonergodic phase is characterized by the emergence of magnetic order, persistent at long times.

Editors' Suggestion
Quantitative theory of backscattering in topological HgTe and (Hg,Mn)Te quantum wells: Acceptor states, Kondo effect, precessional dephasing, and bound magnetic polaron
Tomasz Dietl
Phys. Rev. B 107, 085421 (2023) – Published 21 February 2023

Which mechanism accounts for backscattering between helical edge states in two-dimensional topological insulators? Here and in a companion paper Phys. Rev. Lett. 130, 086202 (2023), the author demonstrates that the magnitude of the topological protection length can be explained by spin nonconserving Kondo scattering of edge electrons by holes, localized on background acceptors and residing in the band gap. Surprisingly, doping with Mn ions restores the quantization precision due to the formation of acceptor-bound magnetic polarons that destroy the Kondo effect.

Editors' Suggestion Letter
Antiferromagnetic real-space configuration probed by dichroism in scattered x-ray beams with orbital angular momentum
Margaret R. McCarter, Ahmad I. U. Saleheen, Arnab Singh, Ryan Tumbleson, Justin S. Woods, Anton S. Tremsin, Andreas Scholl, Lance E. De Long, J. Todd Hastings, Sophie A. Morley, and Sujoy Roy
Phys. Rev. B 107, L060407 (2023) – Published 15 February 2023

Helical x rays carrying orbital angular momentum (OAM) are a promising addition to x-ray characterization techniques. Here, the authors study x-ray beams with OAM that are created by scattering from a topological defect in an artificial antiferromagnet. Helicity- and polarization-dependent x-ray scattering is used to distinguish two degenerate real-space magnetic configurations of the antiferromagnetic lattice — information that is usually inaccessible in scattering experiments with a Gaussian beam. This demonstrates the potential to use helical x rays for materials characterization.

Editors' Suggestion Letter
Magnetotransport induced by anomalous Hall effect
Jiaji Zhao, Bingyan Jiang, Jinying Yang, Lujunyu Wang, Hengjie Shi, Guang Tian, Zhilin Li, Enke Liu, and Xiaosong Wu
Phys. Rev. B 107, L060408 (2023) – Published 17 February 2023

The authors demonstrate that the widely used empirical relation for the Hall effect of a magnetic metal, which treats ordinary and anomalous Hall resistivities on equal footing, is no longer valid when the ordinary or anomalous Hall angle is not small. They use a correct conductivity relation to predict several magnetotransport effects that can explain recent exotic observations in topological materials.

Editors' Suggestion Letter
One-dimensional projection of two-dimensional systems using spiral boundary conditions
Masahiro Kadosawa, Masaaki Nakamura, Yukinori Ohta, and Satoshi Nishimoto
Phys. Rev. B 107, L081104 (2023) – Published 9 February 2023

The spiral boundary conditions can project any two-dimensional or three-dimensional lattice onto a one-dimensional periodic chain with translational symmetry. It enables one to apply efficiently the existing one-dimensional techniques, such as density-matrix renormalization group (DMRG), bosonization, Jordan-Wigner transformation, etc., to studies of lattice systems in higher dimensions. Here, the authors demonstrate the utility of spiral boundary conditions by performing analytical and DMRG calculations for square and honeycomb lattice problems. Thus, the spiral boundary conditions emerge as a principal option in condensed matter physics.

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