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HIGHLIGHTED ARTICLES

Highly tunable topological system based on PbTe-SnTe binary alloy

Cheng-Long Zhang, Tian Liang, Naoki Ogawa, Yoshio Kaneko, Markus Kriener, Taro Nakajima, Yasujiro Taguchi, and Yoshinori Tokura

Phys. Rev. Materials 4, 091201(R) (2020) - Published 22 September, 2020

Despite lots of research activities on topological materials, a highly tunable system is yet to be realized as a material platform for exploration of versatile magneto-/opto-/thermoelectronic properties. The authors followed an important scheme for topological phase transitions proposed by S. Murakami et al. and could find a highly tunable topological system based on PbTe-SnTe alloy doped with In. By varying parameters, Pb/Sn ratio and In doping, they can tune the system from trivial to topological-crystalline insulators across a finite range of materials, where the system shows polar distortion and topological semi-metal behaviors with low-carrier density, high mobility and anomalous (in-plane as well as out-of-plane field) Hall effects.

Giant anisotropic magnetoresistance in oxygen-vacancy-ordered epitaxial La0.5Sr0.5CoO3δ films

Jeff Walter, Shameek Bose, Mariona Cabero, Maria Varela, and Chris Leighton

Phys. Rev. Materials 4, 091401(R) (2020) - Published 17 September, 2020

Anisotropic Magnetoresistance (AMR) is a property of all conductive ferromagnets, where the electrical resistivity depends on the relative orientation of the current and magnetization. In this work it is shown that the perovskite cobaltite La1-xSrxCoO3-d displays a giant form of AMR in epitaxial thin films, 20 times enhanced over bulk, and 10-100 times typical transition metals. The effect is ascribed to symmetry lowering due to spatial ordering of oxygen vacancies, pointing to a new route to enhance properties of complex oxides. The AMR values (up to 40%) are among the largest reported in the 160-year history of the effect.

Discovery of highly polarizable semiconductors BaZrS3 and Ba3Zr2S7

Stephen Filippone, Boyang Zhao, Shanyuan Niu, Nathan Z. Koocher, Daniel Silevitch, Ignasi Fina, James M. Rondinelli, Jayakanth Ravichandran, and R. Jaramillo

Phys. Rev. Materials 4, 091601(R) (2020) - Published 8 September, 2020

Few semiconductors exhibit both strong optical response and large dielectric polarizability without an accompanying phase transition. In this paper, the authors introduce complex chalcogenides in the Ba-Zr-S system with perovskite and Ruddlesden-Popper structures as a new family of highly polarizable semiconductors, with low-frequency dielectric constant exceeding the highest reported values for semiconductors with band gap in the NIR-VIS, including halide perovskites. This family of complex chalcogenide semiconductors therefore combines strong optical absorption, excellent environmental stability, and strong dielectric response, and consists of abundant and nontoxic elements. It is an open question whether the strong dielectric polarizability reported here is related to the slow rates of nonradiative energy loss reported previously in Ba3Zr2S7.

From latent ferroelectricity to hyperferroelectricity in alkali lead halide perovskites

Guido Roma, Arthur Marronnier, and Jacky Even

Phys. Rev. Materials 4, 092402(R) (2020) - Published 11 September, 2020

Since the blooming of research on hybrid halide perovskites, ferroelectricity was suspected to play a role in their outstanding photovoltaic properties, but its evidence is still debated. Here, the authors show, using first principles calculations, that a whole family of inorganic lead halide perovskites exhibits at least latent ferroelectric behavior and, for some less explored compounds, even hyperferroelectricity. For this robust form of ferroelectricity, the polarization shows hysteresis not only versus the electric field, but also versus the electric displacement; in other words, the spontaneous polarization survives despite depolarization fields arising from surface charges. Implications are expected also for optoelectronic and spinorbitronic applications and 2D perovskites.

Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides

Dawei Zhai and Wang Yao

Phys. Rev. Materials 4, 094002 (2020) - Published 1 September, 2020

This work studies moiré structures formed in homobilayer transition metal dichalcogenides (TMDs) due to twisting and/or uniform strain, where the layer index serves as a pseudospin. The layer pseudospin exhibits vortex/antivortex textures in the moiré supercell. Such spatial texture gives rise to a pseudomagnetic field and a geometric scalar potential on low energy electrons. Strain and interlayer bias are shown to tune the in-plane and out-of-plane pseudospin texture, hence, the landscape of the moiré magnetic field and scalar potential. The findings suggest that TMD moiré structures are promising to build tunable flux lattices for exploration of novel transport and topological phenomena.

Strain and electric-field control of spin-spin interactions in monolayer CrI3

Sahar Izadi Vishkayi, Zahra Torbatian, Alireza Qaiumzadeh, and Reza Asgari

Phys. Rev. Materials 4, 094004 (2020) - Published 18 September, 2020

Controlling the magnetic and electronic properties of 2D materials is important for their promising applications in low-dimensional spintronics. In this paper, the authors are focused on the control and manipulation of spin-spin interactions in monolayer CrI3 by applying strain and electric fields. A suitable spin model Hamiltonian is used to compute the isotropic and anisotropic symmetric exchange interactions, Dzyaloshinskii-Moriya interactions, and anisotropy energy of monolayer CrI3 as a representative of 2D transition metal trihalides.

L10 rare-earth-free permanent magnets: The effects of twinning versus dislocations in Mn-Al magnets

Yuxiao Jia, Yuye Wu, Shuang Zhao, Shulan Zuo, Konstantin P. Skokov, Oliver Gutfleisch, Chengbao Jiang, and Huibin Xu

Phys. Rev. Materials 4, 094402 (2020) - Published 10 September, 2020

Defects of various kinds play a crucial role on coercivity in rare-earth-free permanent magnetic alloys with L10 structure. In this work, the negative effect of twin structure and the positive effect of dislocations on the coercivity are clarified in a systematic experimental study of L10-MnAl alloys, because the former defect can induce the nucleation of reversal domain and the latter can act as a pinning center. Thus, the combination of eliminating twin structure and introducing high-density dislocations could overcome the present bottleneck in magnetic performance. This work may inspire avenues for the development of L10 rare-earth-free permanent magnetic alloys.

Magneto-Seebeck microscopy of domain switching in collinear antiferromagnet CuMnAs

T. Janda et al.

Phys. Rev. Materials 4, 094413 (2020) - Published 28 September, 2020

The authors introduce a novel microscopy for antiferromagnetic nanostructures based on the local generation and detection of photocurrents, and apply it to the collinear and fully compensated antiferromagnet CuMnAs. By using the optical near field generated by a scattering near-field microscope, they display narrow 180 domain walls (DWs) and provide the first experimental evidence of reversible current-pulse-driven 180 DW displacements in agreement with theoretically predicted Néel spin-orbit torque DW motion. In CuMnAs, photocurrents result from the local magneto-Seebeck effect (MSE). MSE-based microscopy can be applied to the entire class of conductive antiferromagnets, and in contrast to the established X-ray linear dichroism microscopy which is based on large scale synchrotrons, it can be easily performed with common laboratory equipment.

Optical properties of CsCu2X3 (X=Cl, Br, and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation

Jiuyu Sun and Carsten A. Ullrich

Phys. Rev. Materials 4, 095402 (2020) - Published 17 September, 2020

CsCu2X3 (X= Cl, Br, I) are quasi-one-dimensional, all-inorganic perovskites which are promising for optoelectronic applications. In this work, optical absorption spectra of CsCu2X3, with particular emphasis on excitonic features, are calculated via the Bethe-Salpeter equation (BSE) and time-dependent density-functional theory (TDDFT), in combination with the GW method. It is found that hybrid TDDFT, with a material-dependent admixture of nonlocal exchange determined by the dielectric constant, produces optical spectra in excellent agreement with the BSE. This suggests that hybrid functionals are very well suited for calculating the optical properties of perovskites and other materials, at a fractional cost of standard GW+BSE.

RAPID COMMUNICATIONS

Topological and Dirac materials

Highly tunable topological system based on PbTe-SnTe binary alloy

Cheng-Long Zhang, Tian Liang, Naoki Ogawa, Yoshio Kaneko, Markus Kriener, Taro Nakajima, Yasujiro Taguchi, and Yoshinori Tokura

Phys. Rev. Materials 4, 091201(R) (2020) - Published 22 September, 2020

Despite lots of research activities on topological materials, a highly tunable system is yet to be realized as a material platform for exploration of versatile magneto-/opto-/thermoelectronic properties. The authors followed an important scheme for topological phase transitions proposed by S. Murakami et al. and could find a highly tunable topological system based on PbTe-SnTe alloy doped with In. By varying parameters, Pb/Sn ratio and In doping, they can tune the system from trivial to topological-crystalline insulators across a finite range of materials, where the system shows polar distortion and topological semi-metal behaviors with low-carrier density, high mobility and anomalous (in-plane as well as out-of-plane field) Hall effects.

Molecular beam epitaxy of superconducting Sn1xInxTe thin films

M. Masuko, R. Yoshimi, A. Tsukazaki, M. Kawamura, K. S. Takahashi, M. Kawasaki, and Y. Tokura

Phys. Rev. Materials 4, 091202(R) (2020) - Published 25 September, 2020

Magnetic, ferroelectric, and multiferroic materials

Giant anisotropic magnetoresistance in oxygen-vacancy-ordered epitaxial La0.5Sr0.5CoO3δ films

Jeff Walter, Shameek Bose, Mariona Cabero, Maria Varela, and Chris Leighton

Phys. Rev. Materials 4, 091401(R) (2020) - Published 17 September, 2020

Anisotropic Magnetoresistance (AMR) is a property of all conductive ferromagnets, where the electrical resistivity depends on the relative orientation of the current and magnetization. In this work it is shown that the perovskite cobaltite La1-xSrxCoO3-d displays a giant form of AMR in epitaxial thin films, 20 times enhanced over bulk, and 10-100 times typical transition metals. The effect is ascribed to symmetry lowering due to spatial ordering of oxygen vacancies, pointing to a new route to enhance properties of complex oxides. The AMR values (up to 40%) are among the largest reported in the 160-year history of the effect.

YRuO3: A quantum weak ferromagnet

Kunlang Ji, Arpita Paul, Elena Solana-Madruga, Angel M. Arevalo-Lopez, Umesh V. Waghmare, and J. Paul Attfield

Phys. Rev. Materials 4, 091402(R) (2020) - Published 21 September, 2020

Semiconducting materials

Discovery of highly polarizable semiconductors BaZrS3 and Ba3Zr2S7

Stephen Filippone, Boyang Zhao, Shanyuan Niu, Nathan Z. Koocher, Daniel Silevitch, Ignasi Fina, James M. Rondinelli, Jayakanth Ravichandran, and R. Jaramillo

Phys. Rev. Materials 4, 091601(R) (2020) - Published 8 September, 2020

Few semiconductors exhibit both strong optical response and large dielectric polarizability without an accompanying phase transition. In this paper, the authors introduce complex chalcogenides in the Ba-Zr-S system with perovskite and Ruddlesden-Popper structures as a new family of highly polarizable semiconductors, with low-frequency dielectric constant exceeding the highest reported values for semiconductors with band gap in the NIR-VIS, including halide perovskites. This family of complex chalcogenide semiconductors therefore combines strong optical absorption, excellent environmental stability, and strong dielectric response, and consists of abundant and nontoxic elements. It is an open question whether the strong dielectric polarizability reported here is related to the slow rates of nonradiative energy loss reported previously in Ba3Zr2S7.

Materials for energy harvesting, storage, and generation

Elucidating the atomistic origin of anharmonicity in tetragonal CH3NH3PbI3 with Raman scattering

Rituraj Sharma, Zhenbang Dai, Lingyuan Gao, Thomas M. Brenner, Lena Yadgarov, Jiahao Zhang, Yevgeny Rakita, Roman Korobko, Andrew M. Rappe, and Omer Yaffe

Phys. Rev. Materials 4, 092401(R) (2020) - Published 1 September, 2020

From latent ferroelectricity to hyperferroelectricity in alkali lead halide perovskites

Guido Roma, Arthur Marronnier, and Jacky Even

Phys. Rev. Materials 4, 092402(R) (2020) - Published 11 September, 2020

Since the blooming of research on hybrid halide perovskites, ferroelectricity was suspected to play a role in their outstanding photovoltaic properties, but its evidence is still debated. Here, the authors show, using first principles calculations, that a whole family of inorganic lead halide perovskites exhibits at least latent ferroelectric behavior and, for some less explored compounds, even hyperferroelectricity. For this robust form of ferroelectricity, the polarization shows hysteresis not only versus the electric field, but also versus the electric displacement; in other words, the spontaneous polarization survives despite depolarization fields arising from surface charges. Implications are expected also for optoelectronic and spinorbitronic applications and 2D perovskites.

ARTICLES

Crystal growth, crystallization, and kinetics

Hindered surface diffusion of bonded molecular clusters mediated by surface defects

William S. Huxter, Chandra Veer Singh, and Jun Nogami

Phys. Rev. Materials 4, 093401 (2020) - Published 23 September, 2020

Decoration of growth sector boundaries with nitrogen vacancy centers in as-grown single crystal high-pressure high-temperature synthetic diamond

P. L. Diggle, U. F. S. D’Haenens-Johansson, B. L. Green, C. M. Welbourn, Thu Nhi Tran Thi, A. Katrusha, W. Wang, and M. E. Newton

Phys. Rev. Materials 4, 093402 (2020) - Published 30 September, 2020

Structural and mechanical properties

Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics

Y. M. Eggeler, E. E. Levin, F. Wang, D. A. Kitchaev, A. Van der Ven, R. Seshadri, T. M. Pollock, and D. S. Gianola

Phys. Rev. Materials 4, 093601 (2020) - Published 2 September, 2020

Statistical study of vacancy diffusion in TiC and TaC

Xiaochuan Tang, Rofiques Salehin, Gregory B. Thompson, and Christopher R. Weinberger

Phys. Rev. Materials 4, 093602 (2020) - Published 2 September, 2020

Stacking fault formation created by plastic deformation at low temperature and small scales in silicon

L. Pizzagalli, J. Godet, S. Brochard, H. J. Gotsis, and T. Albaret

Phys. Rev. Materials 4, 093603 (2020) - Published 11 September, 2020

Suppression of acoustic emission during superelastic tensile cycling of polycrystalline Ni50.4Ti49.6

Guillaume F. Nataf, Michela Romanini, Eduard Vives, Borut Žužek, Antoni Planes, Jaka Tušek, and Xavier Moya

Phys. Rev. Materials 4, 093604 (2020) - Published 14 September, 2020

Divergent short- and long-range behavior in ion-irradiated δSc4Hf3O12

Maulik K. Patel, Kurt E. Sickafus, and Gianguido Baldinozzi

Phys. Rev. Materials 4, 093605 (2020) - Published 15 September, 2020

Scale-free features of temporal localization of deformation in late stages of creep failure

Tero Mäkinen, Juha Koivisto, Lasse Laurson, and Mikko J. Alava

Phys. Rev. Materials 4, 093606 (2020) - Published 18 September, 2020

Twinning and rotational deformation of nanocrystalline NiTi under shock loading

C. Lv, X. P. Zhang, G. J. Wang, F. Zhao, N. Luo, S. N. Bland, F. L. Tan, J. H. Zhao, C. L. Liu, and C. W. Sun

Phys. Rev. Materials 4, 093607 (2020) - Published 25 September, 2020

Abnormal orderly transformation in supercooled state of an Al-based alloy

Jiajia Han, Cuiping Wang, Shuiyuan Yang, Yong Lu, and Xingjun Liu

Phys. Rev. Materials 4, 093608 (2020) - Published 28 September, 2020

First-principles analysis of precipitation in Mg-Zn alloys

S. Liu, G. Esteban-Manzanares, and J. LLorca

Phys. Rev. Materials 4, 093609 (2020) - Published 29 September, 2020

Structural features of solid-solid phase transitions and lattice dynamics in U3O8

Andrew Miskowiec, Tyler Spano, Rodney Hunt, Ashley E. Shields, J. L. Niedziela, and Sarah Finkeldei

Phys. Rev. Materials 4, 093610 (2020) - Published 29 September, 2020

Development of new methods for materials

Orbital graph convolutional neural network for material property prediction

Mohammadreza Karamad, Rishikesh Magar, Yuting Shi, Samira Siahrostami, Ian D. Gates, and Amir Barati Farimani

Phys. Rev. Materials 4, 093801 (2020) - Published 8 September, 2020

Gaussian approximation potentials for body-centered-cubic transition metals

J. Byggmästar, K. Nordlund, and F. Djurabekova

Phys. Rev. Materials 4, 093802 (2020) - Published 28 September, 2020

Exotic silicon phases synthesized through ultrashort laser-induced microexplosion: Characterization with Raman microspectroscopy

L. A. Smillie, M. Niihori, L. Rapp, B. Haberl, J. S. Williams, J. E. Bradby, C. J. Pickard, and A. V. Rode

Phys. Rev. Materials 4, 093803 (2020) - Published 30 September, 2020

Two-dimensional materials

First-principles investigation of two-dimensional 1TTiO2

Inseo Kim, Gyeongseo Lee, and Minseok Choi

Phys. Rev. Materials 4, 094001 (2020) - Published 1 September, 2020

Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides

Dawei Zhai and Wang Yao

Phys. Rev. Materials 4, 094002 (2020) - Published 1 September, 2020

This work studies moiré structures formed in homobilayer transition metal dichalcogenides (TMDs) due to twisting and/or uniform strain, where the layer index serves as a pseudospin. The layer pseudospin exhibits vortex/antivortex textures in the moiré supercell. Such spatial texture gives rise to a pseudomagnetic field and a geometric scalar potential on low energy electrons. Strain and interlayer bias are shown to tune the in-plane and out-of-plane pseudospin texture, hence, the landscape of the moiré magnetic field and scalar potential. The findings suggest that TMD moiré structures are promising to build tunable flux lattices for exploration of novel transport and topological phenomena.

High-Curie-temperature ferromagnetism in bilayer CrI3 on bulk semiconducting substrates

Nanshu Liu, Si Zhou, and Jijun Zhao

Phys. Rev. Materials 4, 094003 (2020) - Published 15 September, 2020

Strain and electric-field control of spin-spin interactions in monolayer CrI3

Sahar Izadi Vishkayi, Zahra Torbatian, Alireza Qaiumzadeh, and Reza Asgari

Phys. Rev. Materials 4, 094004 (2020) - Published 18 September, 2020

Controlling the magnetic and electronic properties of 2D materials is important for their promising applications in low-dimensional spintronics. In this paper, the authors are focused on the control and manipulation of spin-spin interactions in monolayer CrI3 by applying strain and electric fields. A suitable spin model Hamiltonian is used to compute the isotropic and anisotropic symmetric exchange interactions, Dzyaloshinskii-Moriya interactions, and anisotropy energy of monolayer CrI3 as a representative of 2D transition metal trihalides.

Ab initio modeling of thermal transport through van der Waals materials

Sara Fiore and Mathieu Luisier

Phys. Rev. Materials 4, 094005 (2020) - Published 28 September, 2020

Orientation and morphology of solid-state dewetting holes

Anna Chame, Yukio Saito, and Olivier Pierre-Louis

Phys. Rev. Materials 4, 094006 (2020) - Published 29 September, 2020

Topological and Dirac materials

Large anomalous Nernst and inverse spin-Hall effects in epitaxial thin films of kagome semimetal Mn3Ge

Deshun Hong, Naween Anand, Changjiang Liu, Haihua Liu, Ilke Arslan, John E. Pearson, Anand Bhattacharya, and J. S. Jiang

Phys. Rev. Materials 4, 094201 (2020) - Published 11 September, 2020

Correlated electron metal properties of the honeycomb ruthenate Na2RuO3

L. S. I. Veiga, M. Etter, E. Cappelli, H. Jacobsen, J. G. Vale, C. D. Dashwood, D. Le, F. Baumberger, D. F. McMorrow, and R. S. Perry

Phys. Rev. Materials 4, 094202 (2020) - Published 14 September, 2020

Magnetic and electronic properties of a topological nodal line semimetal candidate: HoSbTe

Meng Yang, Yuting Qian, Dayu Yan, Yong Li, Youting Song, Zhijun Wang, Changjiang Yi, Hai L. Feng, Hongming Weng, and Youguo Shi

Phys. Rev. Materials 4, 094203 (2020) - Published 14 September, 2020

Anomalous Hall effect in a magnetically extended topological insulator heterostructure

Nan Liu, Xuefan Niu, Yuxin Liu, Qinghua Zhang, Lin Gu, Yongqing Li, and Jing Teng

Phys. Rev. Materials 4, 094204 (2020) - Published 22 September, 2020

Thermoelectric properties of layered ternary telluride Nb3SiTe6

Yahui Pang, Emad Rezaei, Dongyun Chen, Si Li, Yu Jian, Qinsheng Wang, Zhiwei Wang, Junxi Duan, Mona Zebarjadi, and Yugui Yao

Phys. Rev. Materials 4, 094205 (2020) - Published 24 September, 2020

Magnetic, ferroelectric, and multiferroic materials

Magnetic compensation at two different composition ratios in rare-earth-free Mn4xCoxN ferrimagnetic films

Haruka Mitarai, Taro Komori, Taku Hirose, Keita Ito, Sambit Ghosh, Syuta Honda, Kaoru Toko, Laurent Vila, Jean-Philippe Attané, Kenta Amemiya, and Takashi Suemasu

Phys. Rev. Materials 4, 094401 (2020) - Published 8 September, 2020

L10 rare-earth-free permanent magnets: The effects of twinning versus dislocations in Mn-Al magnets

Yuxiao Jia, Yuye Wu, Shuang Zhao, Shulan Zuo, Konstantin P. Skokov, Oliver Gutfleisch, Chengbao Jiang, and Huibin Xu

Phys. Rev. Materials 4, 094402 (2020) - Published 10 September, 2020

Defects of various kinds play a crucial role on coercivity in rare-earth-free permanent magnetic alloys with L10 structure. In this work, the negative effect of twin structure and the positive effect of dislocations on the coercivity are clarified in a systematic experimental study of L10-MnAl alloys, because the former defect can induce the nucleation of reversal domain and the latter can act as a pinning center. Thus, the combination of eliminating twin structure and introducing high-density dislocations could overcome the present bottleneck in magnetic performance. This work may inspire avenues for the development of L10 rare-earth-free permanent magnetic alloys.

Interlayer magnetism in Fe3xGeTe2

Xiangru Kong, Giang D. Nguyen, Jinhwan Lee, Changgu Lee, Stuart Calder, Andrew F. May, Zheng Gai, An-Ping Li, Liangbo Liang, and Tom Berlijn

Phys. Rev. Materials 4, 094403 (2020) - Published 9 September, 2020

Impact of impurities on the spin Hall conductivity in β-W

Oliver L. W. McHugh, Wen Fong Goh, Martin Gradhand, and Derek A. Stewart

Phys. Rev. Materials 4, 094404 (2020) - Published 10 September, 2020

Effects of texture on lattice constants of Nd2Fe14B and their relationship with internal stress in Nd-Fe-B permanent magnets

S. Kobayashi, A. Martín-Cid, K. Toyoki, H. Okazaki, S. Kawaguchi, S. Hirosawa, and T. Nakamura

Phys. Rev. Materials 4, 094405 (2020) - Published 14 September, 2020

Theoretical description of thermodynamic and mechanical properties of multicomponent bcc Fe-Cr-based alloys

A. V. Ponomareva, M. P. Belov, E. A. Smirnova, K. V. Karavaev, K. Sidnov, B. O. Mukhamedov, and I. A. Abrikosov

Phys. Rev. Materials 4, 094406 (2020) - Published 14 September, 2020

Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers

Hongying Jia, Bernd Zimmermann, Markus Hoffmann, Moritz Sallermann, Gustav Bihlmayer, and Stefan Blügel

Phys. Rev. Materials 4, 094407 (2020) - Published 15 September, 2020

Low-temperature enhancement of ferromagnetic Kitaev correlations in αRuCl3

Andreas Koitzsch, Eric Müller, Martin Knupfer, Bernd Büchner, Domenic Nowak, Anna Isaeva, Thomas Doert, Markus Grüninger, Satoshi Nishimoto, and Jeroen van den Brink

Phys. Rev. Materials 4, 094408 (2020) - Published 15 September, 2020

Crystalline and magnetic structures, magnetization, heat capacity, and anisotropic magnetostriction effect in a yttrium-chromium oxide

Yinghao Zhu, Ying Fu, Bao Tu, Tao Li, Jun Miao, Qian Zhao, Si Wu, Junchao Xia, Pengfei Zhou, Ashfia Huq, Wolfgang Schmidt, Defang Ouyang, Zikang Tang, Zhubing He, and Hai-Feng Li

Phys. Rev. Materials 4, 094409 (2020) - Published 15 September, 2020

Origin of improved tunability and loss in N2 annealed barium strontium titanate films

Ali Mostaed, Ioanna Bakaimi, Brian Hayden, Derek C. Sinclair, and Ian M. Reaney

Phys. Rev. Materials 4, 094410 (2020) - Published 18 September, 2020

Magnetoelectric effect arising from a field-induced pseudo Jahn-Teller distortion in a rare-earth magnet

Minseong Lee, Q. Chen, Eun Sang Choi, Q. Huang, Zhe Wang, Langsheng Ling, Zhe Qu, G. H. Wang, J. Ma, A. A. Aczel, and H. D. Zhou

Phys. Rev. Materials 4, 094411 (2020) - Published 28 September, 2020

Effects of structure modulation on the magnetic properties in diluted magnetic semiconductor Li1+yZn0.9Mn0.1As1.0

X. Shen, Z. Deng, Z. Li, B. Gu, L. H. He, Y. Yao, C. Q. Jin, and R. C. Yu

Phys. Rev. Materials 4, 094412 (2020) - Published 28 September, 2020

Magneto-Seebeck microscopy of domain switching in collinear antiferromagnet CuMnAs

T. Janda et al.

Phys. Rev. Materials 4, 094413 (2020) - Published 28 September, 2020

The authors introduce a novel microscopy for antiferromagnetic nanostructures based on the local generation and detection of photocurrents, and apply it to the collinear and fully compensated antiferromagnet CuMnAs. By using the optical near field generated by a scattering near-field microscope, they display narrow 180 domain walls (DWs) and provide the first experimental evidence of reversible current-pulse-driven 180 DW displacements in agreement with theoretically predicted Néel spin-orbit torque DW motion. In CuMnAs, photocurrents result from the local magneto-Seebeck effect (MSE). MSE-based microscopy can be applied to the entire class of conductive antiferromagnets, and in contrast to the established X-ray linear dichroism microscopy which is based on large scale synchrotrons, it can be easily performed with common laboratory equipment.

Anisotropic properties, charge ordering, and ferrimagnetic structures in the strongly correlated βV2PO5 single crystal

Jie Xing, Huibo Cao, Arpita Paul, Chaowei Hu, Hsin-Hua Wang, Yongkang Luo, Raj Chaklashiya, Jared M. Allred, Stuart Brown, Turan Birol, and Ni Ni

Phys. Rev. Materials 4, 094414 (2020) - Published 28 September, 2020

Domain structure and dielectric properties of metal-ferroelectric superlattices with asymmetric interfaces

Marios Hadjimichael, Yaqi Li, Lluís Yedra, Brahim Dkhil, and Pavlo Zubko

Phys. Rev. Materials 4, 094415 (2020) - Published 29 September, 2020

Superconducting materials

Novel self-epitaxy for inducing superconductivity in the topological insulator (Bi1xSbx)2Te3

Mengmeng Bai, Fan Yang, Martina Luysberg, Junya Feng, Andrea Bliesener, Gertjan Lippertz, A. A. Taskin, Joachim Mayer, and Yoichi Ando

Phys. Rev. Materials 4, 094801 (2020) - Published 8 September, 2020

Other electronic materials

Hard and soft x-ray photoemission spectroscopy study of the new Kondo system SmO thin film

Shoya Sakamoto, Kenichi Kaminaga, Daichi Oka, Ryu Yukawa, Masafumi Horio, Yuichi Yokoyama, Kohei Yamamoto, Kou Takubo, Yosuke Nonaka, Keisuke Koshiishi, Masaki Kobayashi, Arata Tanaka, Akira Yasui, Eiji Ikenaga, Hiroki Wadati, Hiroshi Kumigashira, Tomoteru Fukumura, and Atsushi Fujimori

Phys. Rev. Materials 4, 095001 (2020) - Published 18 September, 2020

Carboxyl- and amine-functionalized carboranethiol SAMs on Au(111): A dispersion-corrected density functional theory study

Merve Yortanlı and Ersen Mete

Phys. Rev. Materials 4, 095002 (2020) - Published 28 September, 2020

Materials for energy harvesting, storage, and generation

Phase diagram and stability of mixed-cation lead iodide perovskites: A theory and experiment combined study

Zhengwei Xu, Yicheng Zhao, Jiyun Zhang, Keqiu Chen, Christoph J. Brabec, and Yexin Feng

Phys. Rev. Materials 4, 095401 (2020) - Published 9 September, 2020

Optical properties of CsCu2X3 (X=Cl, Br, and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation

Jiuyu Sun and Carsten A. Ullrich

Phys. Rev. Materials 4, 095402 (2020) - Published 17 September, 2020

CsCu2X3 (X= Cl, Br, I) are quasi-one-dimensional, all-inorganic perovskites which are promising for optoelectronic applications. In this work, optical absorption spectra of CsCu2X3, with particular emphasis on excitonic features, are calculated via the Bethe-Salpeter equation (BSE) and time-dependent density-functional theory (TDDFT), in combination with the GW method. It is found that hybrid TDDFT, with a material-dependent admixture of nonlocal exchange determined by the dielectric constant, produces optical spectra in excellent agreement with the BSE. This suggests that hybrid functionals are very well suited for calculating the optical properties of perovskites and other materials, at a fractional cost of standard GW+BSE.

Soft, molecular, and amorphous materials

Multiscale molecular simulations of the morphological evolution of small-molecule organic solar cells during the vacuum codeposition process

Ping-Han Tang, Ping-Hong Chen, Fang-Cheng Li, Chien-Hao Lu, Ching-I Huang, and Chun-Wei Pao

Phys. Rev. Materials 4, 095601 (2020) - Published 8 September, 2020

Link between volume, thermal expansion, and bulk metallic glass formability

A. K. Gangopadhyay, C. E. Pueblo, and K. F. Kelton

Phys. Rev. Materials 4, 095602 (2020) - Published 16 September, 2020

Universal relationship of boson peak with Debye level and Debye-Waller factor in disordered materials

H. P. Zhang, B. B. Fan, J. Q. Wu, W. H. Wang, and M. Z. Li

Phys. Rev. Materials 4, 095603 (2020) - Published 16 September, 2020

Temperature memory effect of stress annealing-induced anisotropy in metallic glasses

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