Highlights

Intrinsic origins of broad luminescence in melt-grown ZnGa2O4 single crystals

Ymir K. Frodason, Augustinas Galeckas, Vegard S. Olsen, Philip M. Weiser, Zbigniew Galazka, Chris G. Van de Walle, and Lasse Vines

Phys. Rev. Materials 8, 094604 (2024) - Published 18 September, 2024

The authors present a detailed theoretical study of the optical behavior of native defects in zinc gallium oxide based on configuration coordinate diagrams derived from hybrid functional calculations. The resulting predicted luminescence lines are compared with low-temperature photoluminescence spectra measured on zinc gallium oxide single crystals grown from the melt. Based on this comparison, self-trapped holes, Zn antisites, Zn vacancies, and their complexes with Ga antisites are put forward as potential origins of the observed luminescence.

High mobility charge transport in a multicarrier altermagnet CrSb

Takahiro Urata, Wataru Hattori, and Hiroshi Ikuta

Phys. Rev. Materials 8, 084412 (2024) - Published 29 August, 2024

Altermagnets are unconventional type of magnetic materials with intriguing properties. CrSb is particularly important because of its high ordering temperature and large spin-splitting energy. Here, the authors measured the magnetotransport properties of CrSb. Employing focused-ion-beam machining, they prepared micro-sized lamellar samples to measure all independent Hall tensor components. The Hall resistivity was highly non-linear at low temperatures, but an anomalous Hall effect was ruled out by symmetry-based considerations. Instead, the magnetotransport properties are well explained by a multicarrier effect. Notably, the analysis revealed the presence of carriers with the highest mobility reported for altermagnets so far.

Single crystal growth, chemical defects, magnetic and transport properties of antiferromagnetic topological insulators (Ge1δxMnx)2Bi2Te5 (x0.47, 0.11δ0.20)

Tiema Qian, Chaowei Hu, J. Green, Erxi Feng, Huibo Cao, and Ni Ni

Phys. Rev. Materials 8, 084203 (2024) - Published 27 August, 2024

To explore new magnetic topological insulators, the authors grew high quality single crystals of (Ge1δxMnx)2Bi2Te5 (GeMn225) (x ≤ 0.47, 0.11 ≤ δ ≤ 0.20) by flux and chemical vapor transport methods. Elemental analysis and diffraction data reveal Ge/Bi site mixing and Ge vacancies, with Mn atoms occupying the inner two layers. The x=0.47 sample exhibits bilayer A-type antiferromagnetism with the easy axis along the c-axis below 10.8 K. Compared to MnBi2Te4, it shows enhanced effective interlayer AFM exchange and much reduced uniaxial anisotropy. This study highlights the potential of these materials for investigating emergent phenomena, including the layer Hall and quantum metric nonlinear Hall effects.

Differing vibrational properties of halide and chalcogenide perovskite semiconductors and impact on optoelectronic performance

Kevin Ye, Matan Menahem, Tommaso Salzillo, Florian Knoop, Boyang Zhao, Shanyuan Niu, Olle Hellman, Jayakanth Ravichandran, R. Jaramillo, and Omer Yaffe

Phys. Rev. Materials 8, 085402 (2024) - Published 20 August, 2024

There is motivation to develop materials with photovoltaic performance comparable to halide perovskites but without the drawbacks of instability and toxicity. Chalcogenide perovskites are interesting because they have a tunable direct band gap and are very stable, but their optoelectronic properties are not yet well understood. This study of Raman and photoluminescence spectroscopy of BaZrS3 and CsPbBr3 single-crystal samples reveals differences in their vibrational properties and explores how these differences affect nonradiative recombination rates. The results suggest that the usefulness of chalcogenide perovskites for photovoltaics will hinge on continued progress in defect control.

Direct evidence of induced magnetic moment in Se and the role of misplaced Mn in MnBi2Se4-based intrinsic magnetic topological insulator heterostructures

R. Fukushima, V. N. Antonov, M. M. Otrokov, T. T. Sasaki, R. Akiyama, K. Sumida, K. Ishihara, S. Ichinokura, K. Tanaka, Y. Takeda, D. P. Salinas, S. V. Eremeev, E. V. Chulkov, A. Ernst, and T. Hirahara

Phys. Rev. Materials 8, 084202 (2024) - Published 15 August, 2024

Although intrinsic magnetic topological insulator heterostructures are thought to be an ideal system to examine the interplay of topology and magnetism, unintended disorder can alter their property. In this study, the authors combine atom-resolved characterization as well as theoretical calculation and investigate the structural and magnetic properties of heterostructures formed by MnBi2Se4 and Bi2Se3. They clarify the magnetic coupling between Mn atoms placed at different sites and furthermore, detect a clear magnetic signal in the nonmagnetic element Se, providing direct evidence of its magnetic interaction with Mn. This study highlights the need to examine the magnetism of each atom carefully in these systems.

Deformation and failure of glassy polymer-polymer interfaces compatibilized by linear multiblock copolymers

Ryan P. Collanton and Kevin D. Dorfman

Phys. Rev. Materials 8, 075604 (2024) - Published 16 July, 2024

When two different polymers are blended, they form phase-separated emulsions with weak interfaces. These recycled materials are inferior to the original plastics, posing a fundamental challenge for recycling mixed plastic waste streams. An emerging solution to this problem is the addition of a multiblock copolymer compatibilizer to “stitch together” the interface. Using coarse-grained molecular dynamics simulations, Collanton and Dorfman examined how interfacial toughness is impacted by the number of blocks in the compatibilizer and the copolymer loading, connecting the microstructural features of the interface to its failure mechanism.

Two-step aging dynamics in enzymatic milk gels

Julien Bauland, Gouranga Manna, Thibaut Divoux, and Thomas Gibaud

Phys. Rev. Materials 8, L072601 (2024) - Published 9 July, 2024

In this study, the authors take advantage of the emergence time-resolved mechanical spectroscopy to investigate the formation and aging of enzymatic milk gels, made of soft natural colloids. By coupling rheometric measurements with structural characterizations, they reveal two sequential steps in the aging process. First, the open particulate network rapidly matures into a compact network, increasing gel elasticity and evolving the viscoelastic spectrum. Second, the microstructure “freezes” at a critical time, after which aging proceeds through contact-driven mechanisms. This two-step aging process is crucial for industrial cheese processing and contrasts with the aging of hard particle colloidal gels, where the overall network structure remains constant throughout aging.

Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study

Abril Azócar Guzmán and Rebecca Janisch

Phys. Rev. Materials 8, 073601 (2024) - Published 1 July, 2024

Hydrogen embrittlement severely impacts structural materials such as iron and its alloys. This study aims to understand hydrogen-enhanced decohesion in ferritic steel grain boundaries (GBs). Density functional theory calculations are carried out to investigate the influence of H on the decohesion of the Σ5(310)[001] and Σ3(112)[1-10] symmetrical tilt GBs in body-centered cubic (bcc) Fe and Fe+X systems, where X = C, Cr, V, or Mn. The findings indicate that higher local concentrations of hydrogen significantly reduce GB cohesive strength, especially at the Σ5 GB. However, at finite stress, the Σ3 GB becomes more favorable for hydrogen segregation, suggesting hydrogen redistribution due to stresses in the microstructure can enhance hydrogen resistance.

La4Co4X (X=Pb, Bi, Sb): A demonstration of antagonistic pairs as a route to quasi-low-dimensional ternary compounds

Tyler J. Slade, Nao Furukawa, Matthew Dygert, Siham Mohamed, Atreyee Das, Weiyi Xia, Cai-Zhuang Wang, Sergey L. Bud'ko, and Paul C. Canfield

Phys. Rev. Materials 8, 064401 (2024) - Published 3 June, 2024

Low or quasi reduced-dimensional crystal structures are associated with enhanced electronic correlations and emergent quantum behavior. Despite wide interest, identification of new material examples remains restricted by the lack of chemical rules for predicting the structure of extended solids. The authors present the antagonistic pairs approach to discover intermetallic compounds with reduced dimensional structural motifs. By using a pair of strongly immiscible atoms (an antagonistic pair) with a mutually compatible third element, they show that ternary compounds can be formed in which the compatible third element separates the immiscible elements into distinct crystallographic substructures. Quasi-low dimensional structural units, such as sheets, chains, or clusters are the consequence of the immiscible atoms trying to avoid close contact in the solid state. As an example, the authors outline the discovery of La4Co4X (X = Pb, Bi, Sb), a family of intermetallic compounds in which the La separates the highly immiscible Co-Pb or Co-Bi atoms into a quasi-layered structure. They anticipate that their approach is a generalizable design principle for discovering new materials and new structure types containing low-dimensional substructures.

Large spontaneous magneto-thermoelectric effect in epitaxial thin films of the topological kagome ferromagnet Fe3Sn

Shun'ichiro Kurosawa, Tomoya Higo, Shota Saito, Ryota Uesugi, and Satoru Nakatsuji

Phys. Rev. Materials 8, 054206 (2024) - Published 28 May, 2024

This study investigates the anomalous Nernst effect (ANE), a novel technique to convert heat into electricity utilizing the magnetic and topological properties of materials. Unlike the Seebeck effect, ANE employs established thin-film technology to develop practical thermoelectric devices. We have successfully fabricated high-quality (0001)-oriented epitaxial films of the topological kagome ferromagnet Fe3Sn and characterized their thermoelectric properties. These films exhibit a large “zero-field” ANE signal of ~3 µV/K at room temperature due to large magneto-crystalline anisotropy as well as the shape anisotropy for in-plane magnetization arrangements, making them ideal for applications such as heat flux sensors and energy harvesters. This breakthrough in utilizing Fe3Sn films not only advances the understanding of ANE in topological magnets but also paves the way for the design of high-performance thermoelectric devices.

Fermiology and transport properties of the candidate topological crystalline insulator SrAg4Sb2

J. Green, Eve Emmanouilidou, Harry W. T. Morgan, William T. Laderer, Chaowei Hu, Jonathan Loera, Anastassia N. Alexandrova, and Ni Ni

Phys. Rev. Materials 8, 054205 (2024) - Published 23 May, 2024

Inspired by the nonmagnetic topological materials database, the authors investigated the 3D fermiology and band topology of the Topological Crystalline Insulator (TCI) candidate SrAg4Sb2. The fermiology, revealed by angular-dependent quantum oscillations, shows excellent agreement with first-principles calculations. Symmetry and topology analysis result in two potential sets of topological invariants, suggesting the emergence of crystal-symmetry-protected gapless Dirac surface states either on the as-grown ab planes or on both the ab planes and as-grown mirror planes. Their findings provide evidence that SrAg4Sb2 is a promising TCI for exploring topological surface states protected by crystal symmetry.

Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5

Aurland K. Watkins, Dirk Johrendt, Vojtech Vlcek, Stephen D. Wilson, and Ram Seshadri

Phys. Rev. Materials 8, 054204 (2024) - Published 20 May, 2024

A reliable interlayer band structure of the kagome superconductor CsV3Sb5 is critical for understanding emergent phenomena like the charge density wave ordering and for classifying the topology. Here, the authors present a survey of computational techniques aimed at comparing the electronic interactions between kagome layers in CsV3Sb5. This study highlights the computational parameters and plotting methods that lead to differing band behaviors. Within conventional DFT, the parameters employed during structural relaxation are critical in determining the electronic structure between kagome layers. However, higher levels of computational theory contrast these results and point to the increased role of interlayer interactions.

Disorder-driven localization and electron interactions in BixTeI thin films

Paul Corbae, Nicolai Taufertshöfer, Ellis Kennedy, Mary Scott, and Frances Hellman

Phys. Rev. Materials 8, 044204 (2024) - Published 25 April, 2024

In this work, we investigate the effect of strong disorder on BixTeI thin films, revealing a metal-insulator transition that depends on composition and the growth temperature. Understanding how disorder can be used as a parameter to alter the electronic properties of a material goes beyond the conventional understanding of crystalline material conductivity. This study therefore highlights the role of strong localization in disordered materials in shaping emerging quantum properties.

Ultrashallow heavily constrained quantum wells: The cradle for fully electrically controlled and microwave coupled quantum bits

Yiwen Zhang, Zonghu Li, Yuchen Zhou, Yuhui Ren, Jiahan Ke, Jiale Su, Yanpeng Song, Jun Deng, Yang Liu, Runze Zhang, Haiou Li, Baochuan Wang, Zhenhua Wu, Jun Luo, Zhenzhen Kong, Gang Cao, Guoping Guo, Chao Zhao, and Guilei Wang

Phys. Rev. Materials 8, 046203 (2024) - Published 25 April, 2024

The study focuses on the systematic growth and characterization of material properties, as well as the low-temperature transport properties, of ultrashallow heavily strained quantum wells. A new characterization method, called Density of Stress Accumulation Points, has been introduced for assessing quantum well strain. An ultrashallow heavily constrained quantum well with a remarkable mobility of 3.382×105 cm2/Vs was successfully achieved. This achievement serves as the foundation for the development of fully electrically controlled and microwave cavity-coupled quantum dot materials.

High-throughput hybrid-functional DFT calculations of bandgaps and formation energies and multifidelity learning with uncertainty quantification

Mohan Liu, Abhijith Gopakumar, Vinay Ishwar Hegde, Jiangang He, and Chris Wolverton

Phys. Rev. Materials 8, 043803 (2024) - Published 16 April, 2024

The authors computed bandgaps and formation energy values of more than 1100 crystalline materials‬ using Density Functional Theory (DFT) with HSE‬ and PBE approximations of the pseudopotentials. They analyzed accuracies of HSE and PBE approximations among different classes of materials. They also built a multi-fidelity machine learning model to predict the bandgap at HSE accuracy when a material’s PBE bandgap‬ is known. The new high-throughput DFT (HSE, PBE) data of more than 1100 materials and the predicted‬ HSE bandgap data of more than 21,000 materials are available publicly via a dedicated web app.

Confinement of magnetic solitons and edge states in a van der Waals material: FeOCl

Martin Panthöfer, Stefanie Berinskat, Fabian Predelli, Peter Lemmens, and Angela Möller

Phys. Rev. Materials 8, 044003 (2024) - Published 15 April, 2024

This paper reports that domain-wall-like modes govern the magnetic response of the van der Waals material FeOCl. Due to boundaries, these excitations condense into an unconventional magnetic order with a diffusional dynamics as probed by Mössbauer spectroscopy and Raman scattering. These results have implications for a better understanding of fundamental aspects of soliton-like excitations as well as topological magnetism and related information storage. The authors highlight that the observed phenomenology and proposed condensation of solitons into topological edge states is a generic feature of non-linear systems with confinement.

Growth and characterization of α-Sn thin films on In- and Sb-rich reconstructions of InSb(001)

Aaron N. Engel, Connor P. Dempsey, Hadass S. Inbar, Jason T. Dong, Shinichi Nishihaya, Yuhao Chang, Alexei V. Fedorov, Makoto Hashimoto, Donghui Lu, and Christopher J. Palmstrøm

Phys. Rev. Materials 8, 044202 (2024) - Published 15 April, 2024

α-Sn, the inversion symmetric analogue of HgTe, can be tuned through various topologically non-trivial phases by a combination of strain and/or confinement effects. In addition, thin films of α-Sn have demonstrated very efficient spin-charge conversion. However, α-Sn thin films grown on InSb have been plagued by heavy incorporation of the p-type dopant indium. To better study and make use of the topological phases in α-Sn, this indium doping must be minimized. The authors realize this reduction by tuning the surface reconstruction of InSb(001) on which molecular beam epitaxy growth of α-Sn is initiated. The low indium doping is verified by both photoemission and magnetotransport measurements. The accessibility of the surface Dirac node in angle-resolved photoemission spectroscopy—made possible by the substrate preparation procedure—allows direct measurements of the effect of confinement and epitaxial strain on the topological phase in this system.

Polarizability models for simulations of finite temperature Raman spectra from machine learning molecular dynamics

Ethan Berger and Hannu-Pekka Komsa

Phys. Rev. Materials 8, 043802 (2024) - Published 12 April, 2024

While the efficacy of machine learning (ML) force fields in simulating molecular dynamics (MD) trajectories has already been well established, simulating Raman spectra from them requires polarizability models which are much less explored. In this work, three polarizability models are compared using three widely different materials, namely boron arsenide, 2D molybdenum disulfide and inorganic halide perovskites. The Raman spectra are obtained in combination with ML MD and compared to experiments, allowing us to highlight the advantages and shortcomings of each model.

Molecular beam epitaxy of superconducting FeSexTe1x thin films interfaced with magnetic topological insulators

Yuki Sato, Soma Nagahama, Ilya Belopolski, Ryutaro Yoshimi, Minoru Kawamura, Atsushi Tsukazaki, Naoya Kanazawa, Kei S. Takahashi, Masashi Kawasaki, and Yoshinori Tokura

Phys. Rev. Materials 8, L041801 (2024) - Published 11 April, 2024

The observation of Majorana anyons is a long-sought challenge in physics, but has been hindered by lack of high-quality materials. The authors fabricate a heterostructure with an atomically sharp interface between a quantum anomalous Hall insulator and superconductor, for the first time. This unique quantum material should enable the unambiguous observation of chiral Majorana edge states and braiding of non-Abelian anyons without magnetic field.

Piezomagnetic properties in altermagnetic MnTe

Takuya Aoyama and Kenya Ohgushi

Phys. Rev. Materials 8, L041402 (2024) - Published 1 April, 2024

This study presents experimental results of the piezomagnetic effect in MnTe, one of the candidate materials for altermagnets. The piezomagnetic effect is a cross-correlation between magnetization and stress that is allowed in materials with broken time-reversal symmetry. The authors observed magnetization proportional to the stress below the antiferromagnetic transition temperature, indicating that MnTe has characteristics of altermagnets. They also demonstrated that the altermagnetic domains can be controlled via the piezomagnetic effect.

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