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Physical Review B - December 2023

Physical Review B

covering condensed matter and materials physics
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Volume 108, Issues 21 - 24

December 2023
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Metal Halide Thermoelectrics: Prediction of High-Performance CsCu2I3

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Highlights

Editors' Suggestion
Local structure, bonding, and asymmetry of ((NH2)2CH)PbBr3, CsPbBr3, and (CH3NH3)PbBr3
F. Bridges, J. Gruzdas, C. MacKeen, K. Mayford, N. J. Weadock, V. Urena Baltazar, Y. Rakita, Louis Waquier, Julian A. Vigil, Hemamala I. Karunadasa, and M. F. Toney
Phys. Rev. B 108, 214102 (2023) – Published 11 December 2023

The local structure of hybrid organic-inorganic halide perovskites is of considerable interest due to the impact on optoelectronic and ion-conducting properties. Here, it is shown that the lead bromide perovskites are nearly perfect at low temperature, with negligible static disorder, through a temperature-dependent x-ray absorption spectroscopy study. As the crystal heats up, two things happen: the organic molecular-ion motion changes the Pb-Br bond strength at the orthorhombic-tetragonal transition, and anharmonicity (C3) contributes to a significant thermal disorder at room temperature.

Editors' Suggestion
Decodable hybrid dynamics of open quantum systems with Z2 symmetry
Yaodong Li and Matthew P. A. Fisher
Phys. Rev. B 108, 214302 (2023) – Published 4 December 2023

Within a toy model of open quantum systems, this work discusses the relation between measurement-induced phase transitions (MIPTs) of quantum entanglement and quantum error correction (QEC), which also has a phase transition at an "error threshold". In particular, the authors show how concepts from QEC can facilitate the observation of MIPTs and, conversely, how insights from MIPTs can inform the design of decoding algorithms.

Editors' Suggestion
Impact of hyperfine contributions on the ground state of spin-ice compounds
J. Gronemann, S. Chattopadhyay, T. Gottschall, E. Osmic, A. T. M. N. Islam, V. K. Anand, B. Lake, H. Kaneko, H. Suzuki, J. Wosnitza, and T. Herrmannsdörfer
Phys. Rev. B 108, 214412 (2023) – Published 14 December 2023

Here, the authors determine thermodynamic properties of pyrochlore spin-ice compounds at subkelvin temperatures. In particular, the magnetic field dependence of the heat capacity and magnetic entropy of Ho2Ti2O7 and Pr2Hf2O7 shows the existence of additional states beyond the electronic spin and orbital degrees of freedom. One can understand the data through the presence of hyperfine states and complex hyperfine-coupled term schemes.

Editors' Suggestion
Field theory of a superconductor with repulsion
Amir Dalal, Jonathan Ruhman, and Vladyslav Kozii
Phys. Rev. B 108, 214521 (2023) – Published 26 December 2023

Superconductivity, the state of zero resistance in metals, involves electrons forming a quantum liquid of pairs. However, here lies a conundrum; electrons repel each other due to the electric force, so why should they bind? The answer to this question was provided a long time ago by Pierre Morel and Phillip Anderson. However, to date, there is no existing generalization of Morel-Anderson theory that gives a comprehensive understanding of the properties of real superconductors. This paper bridges the gap by outlining a path to generalize their theory into a "quantum field theory". Surprisingly, this theory is controlled by a unique point in configuration space ("saddle point"). Utilizing mathematical techniques, the authors can exploit this saddle point to reveal insights into superconductor properties, such as the break point in a magnetic field.

Editors' Suggestion
Possible explanation for the high superconducting Tc in bcc Ti at high pressure
Antonio Sanna, Camilla Pellegrini, Simone di Cataldo, Gianni Profeta, and Lilia Boeri
Phys. Rev. B 108, 214523 (2023) – Published 28 December 2023

By means of ab initio calculations, the authors show here that neither a conventional nor an unconventional pairing mechanism can justify the observed 26-K superconducting Tc in compressed bcc titanium. They reconcile experimental and theoretical results by assuming the presence of Ti vacancies. These induce a phonon softening that increases the electron-phonon coupling at high pressure, yielding an agreement with measurements over the full pressure range 150–300 GPa. The proposed mechanism applies to multiple types of defects and can occur in several simple metals.

Editors' Suggestion
Understanding muon diffusion in perovskite oxides below room temperature based on harmonic transition state theory
T. U. Ito, W. Higemoto, and K. Shimomura
Phys. Rev. B 108, 224301 (2023) – Published 4 December 2023

In certain perovskite oxides, positive muon (μ+) diffusion occurs with a small activation energy of ∼0.1 eV, contrary to the conventional assumption in μ+ spin spectroscopy for oxides that μ+ is tightly bound to an oxygen atom and immobile below room temperature. Here, the authors analyze the over-barrier diffusion of μ+ observed in KTaO3 using harmonic transition state theory and show that μ+ zero-point vibrations may significantly lower the activation barrier to facilitate fast μ+ diffusion below room temperature.

Editors' Suggestion
Engineering entangled coherent states of magnons and phonons via a transmon qubit
Marios Kounalakis, Silvia Viola Kusminskiy, and Yaroslav M. Blanter
Phys. Rev. B 108, 224416 (2023) – Published 11 December 2023

Entangled coherent states exhibit a special form of entanglement between two or more bosonic modes, which is useful for several tasks in quantum information and fundamental studies of quantum mechanics. Here, the authors propose a scheme for generating and controlling such states between distant magnets or mechanical resonators, using a superconducting qubit that couples via its inductance to the quanta of the collective magnetic excitations (magnons) or the vibrational excitations in mechanical beams (phonons). The results establish a promising platform for quantum information using magnonic and mechanical hybrid quantum devices.

Editors' Suggestion
O(N) smectic σ model
Tzu-Chi Hsieh and Leo Radzihovsky
Phys. Rev. B 108, 224423 (2023) – Published 18 December 2023

A smectic liquid crystal is known to display quasi-long-range positional order in three dimensions due to its "soft" elasticity and corresponding strong thermal fluctuations. This work extends such uniaxial scalar density-wave order to N-component magnetic spin-density wave orders, and thereby derives a new class of O(N) smectic sigma model. The model provides a unifying description of the universal low-energy properties of a variety of physical systems, ranging from quantum striped states to helimagnets in frustrated spin systems.

Editors' Suggestion
Structures, charge density wave, and superconductivity of noncentrosymmetric 4Ha−NbSe2
Menghu Zhou, Yadong Gu, Shunli Ni, Binbin Ruan, Qiaoyu Liu, Qingsong Yang, Lewei Chen, Junkun Yi, Yunqing Shi, Genfu Chen, and Zhian Ren
Phys. Rev. B 108, 224518 (2023) – Published 27 December 2023

Here, the authors report the charge density wave and superconductivity of noncentrosymmetric 4Ha-NbSe2. In particular, it exhibits a large upper critical field Hc2(0) well beyond the Pauli paramagnetic limit. Hc2(T) could be described by a two-band scenario that is also revealed via lower critical field and specific heat. The high Hc2 is expected to motivate the search of high-field superconductors in noncentrosymmetric materials.

Editors' Suggestion
Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids
Antonios M. Alvertis, Aurélie Champagne, Mauro Del Ben, Felipe H. da Jornada, Diana Y. Qiu, Marina R. Filip, and Jeffrey B. Neaton
Phys. Rev. B 108, 235117 (2023) – Published 4 December 2023

Excitons in solids often reside in a narrow region of reciprocal space. Yet, it is standard for first-principles exciton calculations to sample the entire Brillouin zone uniformly, at great computational cost and resulting in underconverged exciton binding energies. Here, the authors demonstrate that a straightforward-to-implement nonuniform sampling approach yields highly converged exciton binding energies, which can significantly differ from previous best theoretical estimates, at a fraction of the computational expense of uniform sampling approaches. This will enable the prediction of exciton binding energies of increasingly complex materials.

Editors' Suggestion
Pb9Cu(PO4)6(OH)2: Phonon bands, localized flat-band magnetism, models, and chemical analysis
Yi Jiang, Scott B. Lee, Jonah Herzog-Arbeitman, Jiabin Yu, Xiaolong Feng, Haoyu Hu, Dumitru Călugăru, Parker S. Brodale, Eoghan L. Gormley, Maia G. Vergniory, Claudia Felser, S. Blanco-Canosa, Christopher H. Hendon, Leslie M. Schoop, and B. Andrei Bernevig
Phys. Rev. B 108, 235127 (2023) – Published 8 December 2023

Doped lead apatite (LK-99) has been proposed as a candidate ambient temperature and pressure superconductor, a dramatic claim requiring careful investigation from experiment and theory. Here, the authors synthesize an LK-99 sample and find a multiphase, transparent material that does not support high-temperature superconductivity. This is in agreement with ab initio calculations here that suggest the copper dopant does not meaningfully enter the structure and that the flat bands they generate at the Fermi level are largely unhybridized, with no quantum geometry to support a superfluid state.

Editors' Suggestion
Mott insulating low thermal expansion perovskite TiF3
Donal Sheets, Kaitlin Lyszak, Menka Jain, Gayanath W. Fernando, Ilya Sochnikov, Jacob Franklin, Jason N. Hancock, and R. Matthias Geilhufe
Phys. Rev. B 108, 235140 (2023) – Published 13 December 2023

A class of transition metal trifluorides harbors a structural quantum phase transition, above which extremely large negative thermal expansion (NTE) is shown in ScF3. A related material (TiF3) has reported a much weaker effect and attempts have been made to describe the differing thermal expansion behavior of this system using uncorrelated electronic structure calculations. Here, the authors use a combination of infrared reflectivity, ac magnetometry, and density functional theory calculations to demonstrate that in fact that TiF3 is a strongly correlated electron system, where uncorrelated approaches are ineffective. The work concludes that Mott physics is an important consideration in describing the evolution of the unusual NTE effect in these systems.

Editors' Suggestion
Spontaneous breaking of time-reversal symmetry and time-crystal states in chiral atomic systems
Mário G. Silveirinha, Hugo Terças, and Mauro Antezza
Phys. Rev. B 108, 235154 (2023) – Published 18 December 2023

Half-integer spin systems are characterized by a degenerate ground state. Here, the authors show that the chiral interactions of a spin-½ qubit with the vacuum fluctuations may spontaneously break both the time-reversal and the time-translation symmetries. In the former case, the electron spin becomes anchored along some particular direction of space determined by a geometrical symmetry. In contrast, the latter situation occurs when the intrinsic spin magnetic moment undergoes a cyclic oscillation in the ground state, realizing a time crystal.

Editors' Suggestion
Unconventional photoinduced charge density wave dynamics in 2H−NbSe2
R. Venturini, A. Sarkar, P. Sutar, Z. Jagličić, Y. Vaskivskyi, E. Goreshnik, D. Mihailovic, and T. Mertelj
Phys. Rev. B 108, 235160 (2023) – Published 20 December 2023

Using transient optical spectroscopy, the authors investigate ultrafast optical suppression and recovery of the charge density wave (CDW) in 2H-NbSe2, a layered material where CDW and superconductivity coexist. The suppression is marked by the absence of coherent amplitude mode oscillations and a relatively slow, picosecond timescale, different from most typical CDW materials. The suppression of the CDW is only weakly nonthermal and is characterized by an excitation of a large number of phonon degrees of freedom. The recovery of the CDW phase is dominated by slow phonon diffusion.

Editors' Suggestion
Twist- and gate-tunable proximity spin-orbit coupling, spin relaxation anisotropy, and charge-to-spin conversion in heterostructures of graphene and transition metal dichalcogenides
Klaus Zollner, Simão M. João, Branislav K. Nikolić, and Jaroslav Fabian
Phys. Rev. B 108, 235166 (2023) – Published 22 December 2023

Proximity effects in van der Waals heterostructures offer controllable ways to tailor the electronic band structure of adjacent 2D materials. Here, the authors perform extensive first-principles calculations, to reveal the impact of twisting, gating, stacking, interlayer distance, and encapsulation, on the spin-orbit proximitized Dirac bands in graphene/transition metal dichalcogenide heterostructures. Furthermore, the authors make specific predictions for experimentally measurable quantities, such as charge-to-spin conversion efficiency. The results highlight the enormous tunability potential of proximity-induced phenomena in van der Waals heterostructures.

Editors' Suggestion
Neutralization of impurities by continuous-wave excitation of high-n Rydberg excitons
J. Heckötter, B. Panda, K. Brägelmann, M. Harati, and M. Aßmann
Phys. Rev. B 108, 235212 (2023) – Published 26 December 2023

Rydberg excitons are electron-hole pairs excited to high principle quantum numbers (n), that can be addressed in the semiconductor Cu2O. Embedded in a crystalline environment, the highest Rydberg states typically suffer from the presence electric stray fields induced by charged impurities. Here, the authors show a technique to neutralize these impurities by the excitation of Rydberg excitons. The result is an overall improvement of the absorption spectrum's quality in terms of increased oscillator strengths and narrower linewidths, approaching the Fourier limit.

Editors' Suggestion
Single-electron routing in a silicon quantum-dot array
Takeru Utsugi, Takuma Kuno, Noriyuki Lee, Ryuta Tsuchiya, Toshiyuki Mine, Digh Hisamoto, Shinichi Saito, and Hiroyuki Mizuno
Phys. Rev. B 108, 235308 (2023) – Published 11 December 2023

Free electron transport on two-dimensional quantum dot arrays has the potential to dramatically improve the efficiency of quantum computing implemented on a solid-state device. Here, the authors have successfully controlled the paths of electrons on a silicon quantum dot array using a single-electron router. They perform proof-of-principle experiments for single-electron routing, which selectively transports individual electrons along a desired path, and develop the theory for estimating a minimum error rate of the routing.

Editors' Suggestion
Visualizing the merger of tunably coupled graphene quantum dots
Daniel Walkup, Fereshte Ghahari, Steven R. Blankenship, Kenji Watanabe, Takashi Taniguchi, Nikolai B. Zhitenev, and Joseph A. Stroscio
Phys. Rev. B 108, 235407 (2023) – Published 6 December 2023

The ability to pattern and simultaneously study a nanometer-scale potential landscape within hBN-based graphene devices using scanning tunneling microscopy (STM) opens a path for detailed investigation of model quantum systems. Here, the authors create a double-well potential and applied a strong magnetic field to induce Landau levels and the formation of quantum dots with single-electron charging characteristics. The system can be broadly tuned form weakly coupled dots to combined single dot while STM provides multiple measurement and manipulation modalities.

Editors' Suggestion
Magnetic-field periodic quantum Sondheimer oscillations in thin-film graphite
Toshihiro Taen, Andhika Kiswandhi, and Toshihito Osada
Phys. Rev. B 108, 235411 (2023) – Published 7 December 2023

Conventional quantum oscillations are periodic in an inverse of magnetic fields. Here, the authors observe magnetic-field periodic oscillations in a graphite thin film under magnetic fields where only two Landau levels remain. At this quasiquantum limit, they propose a new quantum oscillation mechanism: the quantum Sondheimer effect. The oscillations arise from the formation of the resonant modes periodically appearing in the magnetic fields. The period is inversely proportional to the film thickness, demonstrating its out-of-plane electron motion nature.

Editors' Suggestion
Flat bands and electronic localization in twisted bilayer graphene nanoribbons
Elias Andrade, Pierre A. Pantaleón, Francisco Guinea, and Gerardo G. Naumis
Phys. Rev. B 108, 235418 (2023) – Published 13 December 2023

In an infinite twisted bilayer graphene lattice, flat bands emerge, representing electrons localized at the AA stacking regions. This study investigates the behavior of these bands when dealing with incomplete moiré supercells in twisted bilayer graphene nanoribbons. The findings reveal a transition from dispersive to flat bands near charge neutrality as the supercell completeness varies. Moreover, it is observed that the microscopic edges can influence the energy of states localized at the AA regions near the borders.

Editors' Suggestion
Probing the edge states of Chern insulators using microwave impedance microscopy
Taige Wang, Chen Wu, Masataka Mogi, Minoru Kawamura, Yoshinori Tokura, Zhi-Xun Shen, Yi–Zhuang You, and Monica T. Allen
Phys. Rev. B 108, 235432 (2023) – Published 29 December 2023

Quantum anomalous Hall (QAH) insulators, known for their topological 1D conducting edge states, are a focus of many recent quantum material studies. Here, the authors overcome the challenges in direct imaging and analysis of edge states by exploiting the power of microwave impedance microscopy (MIM). By analyzing the resonance pattern of 1D edge plasmon excitations, MIM can discern true topological edge states from potential trivial ones. This approach significantly advances our understanding of QAH insulators and their topological edge states.

Editors' Suggestion
Localized f-electron magnetism in the semimetal Ce3Bi4Au3
M. O. Ajeesh, S. K. Kushwaha, S. M. Thomas, J. D. Thompson, M. K. Chan, N. Harrison, J. M. Tomczak, and P. F. S. Rosa
Phys. Rev. B 108, 245125 (2023) – Published 11 December 2023

Cerium-based compounds crystallizing in the cubic Ce3X4T3 (X=Bi, Sb and T=transition metal) structure present a wide variety of semiconducting ground states ranging from a conventional band gap in Ce3Sb4Au3 to prototypical Kondo insulating behavior in Ce3Bi4Pt3. The variation in physical properties among members stems from the delicate interplay between the crystal lattice, electron filling, and the hybridization between f electrons and the conduction electron sea. Here, the authors show that the substitution of Pt by Au forces cerium moments into a localized state rendering Ce3Bi4Au3 a magnetically ordered semimetal. These experimental results combined with realistic many-body simulations enable a broader comparison between Ce3X4T3 compounds and shed light on the distinct ground states in this family.

Editors' Suggestion
Symmetry-enriched criticality in a coupled spin ladder
Suman Mondal, Adhip Agarwala, Tapan Mishra, and Abhishodh Prakash
Phys. Rev. B 108, 245135 (2023) – Published 12 December 2023

This work investigates the interplay between microscopic symmetries and the effective degrees of freedom that define the macroscopic phase of matter. Considering a spin-ladder model and tuning the parameters, a myriad of distinct symmetry-enriched critical states is shown. Although the effective description in each of these phases is identical, i.e., the compact boson conformal field theory, symmetries act on the fields in subtly different ways leading to sharp distinctions in the nature of observables, including the presence of topological edge modes.

Editors' Suggestion
Toward a global phase diagram of the fractional quantum anomalous Hall effect
Aidan P. Reddy and Liang Fu
Phys. Rev. B 108, 245159 (2023) – Published 28 December 2023

Recent experiments on tMoTe2 provide the first realization of the fractional quantum anomalous Hall effect. Synthesizing insights from an extensive exact diagonalization study, the authors present here a many-body phase diagram tMoTe2, in which lowest Landau level (LLL)-like features and non-LLL-like features coexist. The study highlights several guiding principles, including interaction-enhanced particle-hole asymmetry, that is expected to play an important role in general fractional quantum anomalous Hall systems.

Editors' Suggestion
Inhomogeneous excitation-regulated coherent strain wave in 2H−MoTe2 revealed by ultrafast electron microscopy
Yongzhao Zhang, Shuaishuai Sun, Wentao Wang, Huanfang Tian, Jianqi Li, Jun Li, and Huaixin Yang
Phys. Rev. B 108, 245426 (2023) – Published 27 December 2023

The potential to manipulate the coherent photoacoustic wave in 2H-MoTe2 is demonstrated here by adjusting the homogeneity of laser excitation. Homogeneous excitation results in out-of-phase intensity oscillations of the Friedel pairs, and only the fundamental frequency is detected. In contrast, inhomogeneous excitation leads to in-phase intensity oscillations and the emergence of a second harmonic component. These ultrafast electron diffraction results reveal that, as the flake thickness increases, the photoacoustic wave transforms from a standing wave with breathing motions to a soliton-like traveling wave.

Editors' Suggestion Letter
Loss-induced Floquet non-Hermitian skin effect
Yaohua Li, Cuicui Lu, Shuang Zhang, and Yong-Chun Liu
Phys. Rev. B 108, L220301 (2023) – Published 12 December 2023

A mechanism for a loss-induced Floquet non-Hermitian skin effect (NHSE) is proposed, where gain/loss combined with Floquet engineering leads to the NHSE. This mechanism utilizes periodic coupling, which is a well-established experimental method, to realize the NHSE through loss instead of nonreciprocal coupling. The key to this mechanism is the Floquet-induced next-nearest neighbor coupling. This proposal is also applicable to high-dimensional systems and can be realized in photonic waveguides and other related systems.

Editors' Suggestion Letter
Towards an experimental proof of the magnonic Aharonov-Casher effect
Rostyslav O. Serha, Vitaliy I. Vasyuchka, Alexander A. Serga, and Burkard Hillebrands
Phys. Rev. B 108, L220404 (2023) – Published 29 December 2023

The Aharonov-Casher effect is the accumulation of the wave function phase when a particle with magnetic moment passes through an electric field. This phenomenon is observed for real particles and predicted for quasiparticles such as magnons. Here, the authors investigate the impact of a strong electric field on the phase of dipolar spin waves exited in a ferromagnetic yttrium iron garnet (YIG) film and report the experimental results in favor of the magnonic Aharonov-Casher effect.

Editors' Suggestion Letter
Bipolaronic superconductivity out of a Coulomb gas
J. Sous, C. Zhang, M. Berciu, D. R. Reichman, B. V. Svistunov, N. V. Prokof'ev, and A. J. Millis
Phys. Rev. B 108, L220502 (2023) – Published 13 December 2023

Bipolaronic superconductivity induced by bond phonons survives even in the presence of very strong long-ranged Coulomb repulsion leading to transition temperatures in line with values found in 3D materials at low densities, providing a robust way to obtain superconductivity in the low-density limit.

Editors' Suggestion Letter
Stabilization of collinear ferromagnetic order in Ir-doped triple-layer ruthenate Sr4Ru3O10
Feng Ye, Zachary Morgan, Yu Zhang, Yifei Ni, and G. Cao
Phys. Rev. B 108, L241109 (2023) – Published 14 December 2023

The triple-layer, spin-orbit-coupled metal Sr4Ru3O10 features, peculiarly, a strong ferromagnetic state along the c axis but a contrasting metamagnetic state within the basal plane. Mere 4% Ir substitution for Ru readily alters the structural balance between the RuO6 layers, establishing a collinear ferromagnetic state with magnetic moments fully aligned along the c axis. The emerging perpendicular magnetic anisotropy increases the critical field for the metamagnetic transition, highlighting a critical coupling between the magnetic properties and the underlying lattice facilitated through orbital degrees of freedom and the enhanced spin-orbit interaction.

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