Volume 6, Issue 5

May 2022

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Spin-orbit-derived giant magnetoresistance in a layered magnetic semiconductor ${AgCrSe}_{2}$

Hidefumi Takahashi, Tomoki Akiba, Alex Hiro Mayo, Kazuto Akiba, Atsushi Miyake, Masashi Tokunaga, Hitoshi Mori, Ryotaro Arita, and Shintaro Ishiwata

Phys. Rev. Materials 6, 054602 (2022) - Published 27 May, 2022

Spin-orbit coupling, which enriches the spin-charge entanglement, can be a key factor for novel spintronic functions. Here, the authors discovered a giant magnetoresistance in two-dimensional magnetic semiconductor AgCrSe $_{2}$ , which is a manifestation of the unique band-edge modulation owing to the spin-orbit coupling combined with the p-d exchange interaction. By contrast to common magnetic semiconductors, the present system exhibits a positive magnetoresistance as large as 400 %, when the carrier concentration is tuned to the critical value. This study demonstrates a great potential of the spin-orbit coupling for the exploration of novel transport phenomena in magnetic semiconductors, paving a way to develop novel spintronic devices.

EDITORS' SUGGESTION

LETTER

Ultrahigh energy storage density in lead-free antiferroelectric rare-earth-substituted bismuth ferrite

Yehui Zhang, Laurent Bellaiche, and Bin Xu

Phys. Rev. Materials 6, L051401 (2022) - Published 20 May, 2022

Rare-earth (Re) substitution in BiFeO $_{3}$ can result in a tuning of the crystal structure from ferroelectric R3c to antiferroelectric Pnma, making (Bi,Re)FeO $_{3}$ among the best dielectric materials for energy storage. Using a first-principle-based atomistic approach, the authors predict that playing with the Re elements and varying the composition can systematically alter the polarization-versus-electric field (P-E) hysteresis loop of (Bi,Re)FeO $_{3}$ , leading to promising storage performance. For instance, energy density as high as 239 J/cm $^{3}$ in (Bi,Tm)FeO $_{3}$ solid solutions and efficiencies being generally beyond 80% are predicted. The influential factors on these energy-storage properties, including transition fields, polarization of the ferroelectric state and dielectric constant, are further discussed based on a simple model.

LETTERS

Development of new methods for materials

LETTER

Determining ground states of alloys by a symmetry-based classification

Yu-Jie Cen, Chang-Chun He, Shao-Bin Qiu, Yu-Jun Zhao, and Xiao-Bao Yang

Phys. Rev. Materials 6, L050801 (2022) - Published 17 May, 2022

Magnetic, ferroelectric, and multiferroic materials

EDITORS' SUGGESTION

LETTER

Ultrahigh energy storage density in lead-free antiferroelectric rare-earth-substituted bismuth ferrite

Yehui Zhang, Laurent Bellaiche, and Bin Xu

Phys. Rev. Materials 6, L051401 (2022) - Published 20 May, 2022

Superconducting materials

LETTER

Observation of three superconducting transitions in the pressurized CDW-bearing compound ${TaTe}_{2}$

Jing Guo, Cheng Huang, Huixia Luo, Huaixin Yang, Linlin Wei, Shu Cai, Yazhou Zhou, Hengcan Zhao, Xiaodong Li, Yanchun Li, Ke Yang, Aiguo Li, Peijie Sun, Jianqi Li, Qi Wu, Robert J. Cava, and Liling Sun

Phys. Rev. Materials 6, L051801 (2022) - Published 9 May, 2022

Materials for Quantum Technologies

LETTER

First-principles study of the T center in silicon

Diana Dhaliah, Yihuang Xiong, Alp Sipahigil, Sinéad M. Griffin, and Geoffroy Hautier

Phys. Rev. Materials 6, L053201 (2022) - Published 31 May, 2022

ARTICLES

Crystal growth, crystallization, and kinetics

Observation of banded spherulite in a pure compound by rhythmic growth

Subhadip Ghosh, Dipak Patra, and Arun Roy

Phys. Rev. Materials 6, 053401 (2022) - Published 3 May, 2022

Critical analysis of proximity-induced magnetism in ${MnTe / Bi}_{2} {Te}_{3}$ heterostructures

G. Awana, R. Fujita, A. Frisk, P. Chen, Q. Yao, A. J. Caruana, C. J. Kinane, N.-J. Steinke, S. Langridge, P. Olalde-Velasco, S. S. Dhesi, G. van der Laan, X. F. Kou, S. L. Zhang, T. Hesjedal, and D. Backes

Phys. Rev. Materials 6, 053402 (2022) - Published 11 May, 2022

Effects of composition and magnetism on interfacial energy in Cu-Co alloys

Changle Li, Song Lu, Wei Li, Qing Chen, and Levente Vitos

Phys. Rev. Materials 6, 053403 (2022) - Published 24 May, 2022

Phase-field crystal model for materials with anomalous expansion during solidification and its application to the cavitation of supercooled water droplets

Paul Jreidini and Nikolas Provatas

Phys. Rev. Materials 6, 053404 (2022) - Published 31 May, 2022

Structural and mechanical properties

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Vishnu Raghuraman, Michael Widom, and Michael C. Gao

Phys. Rev. Materials 6, 053601 (2022) - Published 2 May, 2022

Bragg edge tomography characterization of additively manufactured 316L steel

Matteo Busi, Efthymios Polatidis, Florencia Malamud, Winfried Kockelmann, Manuel Morgano, Anders Kaestner, Anton Tremsin, Nikola Kalentics, Roland Logé, Christian Leinenbach, Takenao Shinohara, and Markus Strobl

Phys. Rev. Materials 6, 053602 (2022) - Published 2 May, 2022

Deformation and slip systems of ${CaCl}_{2}$ -type ${MnO}_{2}$ under high pressure

Binbin Yue, Matthias Krug, Carmen Sanchez-Valle, Sébastien Merkel, and Fang Hong

Phys. Rev. Materials 6, 053603 (2022) - Published 3 May, 2022

First-principles computational tensile test of γ-Fe grain boundaries considering the effect of magnetism: Electronic origin of grain boundary embrittlement due to Zn segregation

Kazuma Ito, Yuta Tanaka, Takuya Mitsunobu, Takahiko Kohtake, Kazumasa Tsutsui, and Hideaki Sawada

Phys. Rev. Materials 6, 053604 (2022) - Published 9 May, 2022

Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper

B. Zhang, C. Wheatley, P. Chen, X. Qian, and M. J. Demkowicz

Phys. Rev. Materials 6, 053605 (2022) - Published 17 May, 2022

Radiation-induced segregation on dislocation loops in austenitic Fe-Cr-Ni alloys

C. Dai, P. Saidi, B. Langelier, Q. Wang, C. D. Judge, M. R. Daymond, and M. Mattucci

Phys. Rev. Materials 6, 053606 (2022) - Published 20 May, 2022

Disconnection-mediated motion of $〈 110 〉$ tilt grain boundaries in $α$ -Fe

N. Kvashin, N. Anento, and A. Serra

Phys. Rev. Materials 6, 053607 (2022) - Published 31 May, 2022

Development of new methods for materials

$A b$ $i n i t i o$ point defect calculations for structural properties of a model austenitic steel alloy

E. Antillon, N. Bernstein, and M. D. Johannes

Phys. Rev. Materials 6, 053801 (2022) - Published 16 May, 2022

Optimally tuned starting point for single-shot $G W$ calculations of solids

Stephen E. Gant, Jonah B. Haber, Marina R. Filip, Francisca Sagredo, Dahvyd Wing, Guy Ohad, Leeor Kronik, and Jeffrey B. Neaton

Phys. Rev. Materials 6, 053802 (2022) - Published 16 May, 2022

Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn

Daniel Marchand and W. A. Curtin

Phys. Rev. Materials 6, 053803 (2022) - Published 31 May, 2022

Two-dimensional materials

First-principles investigation of the role of Cr in the electronic properties of the two-dimensional ${Mo}_{x} {Cr}_{1 - x} {Se}_{2}$ and $W_{x} {Cr}_{1 - x} {Se}_{2}$ alloys

A. C. Dias, Helena Bragança, Matheus P. Lima, and Juarez L. F. Da Silva

Phys. Rev. Materials 6, 054001 (2022) - Published 12 May, 2022

Using in-plane anisotropy to engineer Janus monolayers of rhenium dichalcogenides

Nourdine Zibouche, Surani M. Gunasekera, Daniel Wolverson, and Marcin Mucha-Kruczynski

Phys. Rev. Materials 6, 054002 (2022) - Published 17 May, 2022

Phonon-mediated superconductivity near the lattice instability in hole-doped hydrogenated monolayer hexagonal boron nitride

Takat B. Rawal, Ling-Hua Chang, Hao-Dong Liu, Hong-Yan Lu, and C. S. Ting

Phys. Rev. Materials 6, 054003 (2022) - Published 19 May, 2022

Hybrid excitations at the interface between a ${MoS}_{2}$ monolayer and organic molecules: A first-principles study

Ignacio Gonzalez Oliva, Fabio Caruso, Pasquale Pavone, and Claudia Draxl

Phys. Rev. Materials 6, 054004 (2022) - Published 23 May, 2022

Theory of liquid-mediated strain release in two-dimensional materials

H. Batiz, Ji Guo, Geun Ho Ahn, Hyungjin Kim, Ali Javey, J. W. Ager, III, and D. C. Chrzan

Phys. Rev. Materials 6, 054005 (2022) - Published 23 May, 2022

Layer-independent ferromagnetic insulators in a new structural phase of ${Cr}_{2} S_{3}$

Ping Li, Chengyang Xu, and Weidong Luo

Phys. Rev. Materials 6, 054006 (2022) - Published 26 May, 2022

Topological and Dirac materials

Observation of nontrivial topological electronic structure of orthorhombic SnSe

H. J. Zheng, W. J. Shi, C. W. Wang, Y. Y. Lv, W. Xia, B. H. Li, F. Wu, S. M. He, K. Huang, S. T. Cui, C. Chen, H. F. Yang, A. J. Liang, M. X. Wang, Z. Sun, S. H. Yao, Y. B. Chen, Y. F. Guo, Q. X. Mi, L. X. Yang, M. S. Bahramy, Z. K. Liu, and Y. L. Chen

Phys. Rev. Materials 6, 054201 (2022) - Published 5 May, 2022

Magnetotransport and Berry phase tuning in Gd-doped ${Bi}_{2} {Se}_{3}$ topological insulator single crystals

Lei Chen, Shuang-Shuang Li, Weiyao Zhao, Abdulhakim Bake, David Cortie, Xiaolin Wang, Julie Karel, Han Li, and Ren-Kui Zheng

Phys. Rev. Materials 6, 054202 (2022) - Published 11 May, 2022

Ferromagnetic ${MnBi}_{4} {Te}_{7}$ obtained with low-concentration Sb doping: A promising platform for exploring topological quantum states

Y. D. Guan, C. H. Yan, S. H. Lee, X. Gui, W. Ning, J. L. Ning, Y. L. Zhu, M. Kothakonda, C. Q. Xu, X. L. Ke, J. W. Sun, W. W. Xie, S. L. Yang, and Z. Q. Mao

Phys. Rev. Materials 6, 054203 (2022) - Published 31 May, 2022

Unconventional Landau level transitions in Weyl semimetal NbP

Minhao Zhao, Zhongbo Yan, Xiaoyi Xie, Yunkun Yang, Pengliang Leng, Mykhaylo Ozerov, Dayu Yan, Youguo Shi, Jinshan Yang, Faxian Xiu, and Shaoming Dong

Phys. Rev. Materials 6, 054204 (2022) - Published 31 May, 2022

Magnetic, ferroelectric, and multiferroic materials

Multicaloric effect in synergic magnetostructural phase transformation Ni-Mn-Ga-In alloys

Hanyang Qian, Jianping Guo, Zhiyang Wei, and Jian Liu

Phys. Rev. Materials 6, 054401 (2022) - Published 2 May, 2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Thorbjørn Skovhus, Thomas Olsen, and Henrik M. Rønnow

Phys. Rev. Materials 6, 054402 (2022) - Published 4 May, 2022

Ferroelectric ${HfO}_{2}$ and the importance of strain

Sesha Sai Behara and Anton Van der Ven

Phys. Rev. Materials 6, 054403 (2022) - Published 5 May, 2022

First-principles study on the stability of $(R, Zr) {(Fe, Co, Ti)}_{12}$ against 2-17 and unary phases $(R = Y, Nd, Sm)$

Taro Fukazawa, Yosuke Harashima, and Takashi Miyake

Phys. Rev. Materials 6, 054404 (2022) - Published 9 May, 2022

${Cr}_{2} S_{3}$ a bipolar semiconducting fully compensated ferrimagnet

Yisehak Gebredingle, Minwoong Joe, and Changgu Lee

Phys. Rev. Materials 6, 054405 (2022) - Published 10 May, 2022

Electron count dictates phase separation in Heusler alloys

Justin A. Mayer and Ram Seshadri

Phys. Rev. Materials 6, 054406 (2022) - Published 12 May, 2022

Ferroelectric order with a linear high-field magnetoelectric coupling in ${Na}_{2} {Co}_{2} {TeO}_{6}$ : A proposed Kitaev compound

S. Mukherjee, G. Manna, P. Saha, S. Majumdar, and S. Giri

Phys. Rev. Materials 6, 054407 (2022) - Published 17 May, 2022

In situ imaging of temperature-dependent fast and reversible nanoscale domain switching in a single-crystal perovskite

Lucas A. B. Marçal, Dmitry Dzhigaev, Zhaojun Zhang, Ella Sanders, Amnon Rothman, Edoardo Zatterin, Ewen Bellec, Tobias U. Schülli, Anders Mikkelsen, Ernesto Joselevich, and Jesper Wallentin

Phys. Rev. Materials 6, 054408 (2022) - Published 18 May, 2022

Effect of thickness and frequency of applied field on the switching dynamics of multiferroic bismuth ferrite thin films

Chhatra R. Joshi, Mahendra Acharya, Gary J. Mankey, and Arunava Gupta

Phys. Rev. Materials 6, 054409 (2022) - Published 19 May, 2022

Temperature-induced valence-state transition in double perovskite ${Ba}_{2 - x} {Sr}_{x} {TbIrO}_{6}$

Z. Y. Zhao, S. Calder, M. H. Upton, H. D. Zhou, Z. Z. He, M. A. McGuire, and J.-Q. Yan

Phys. Rev. Materials 6, 054410 (2022) - Published 19 May, 2022

Potential high-performance magnet materials: Co- and Al-alloyed ${Sm}_{2} {Fe}_{17}$

German D. Samolyuk and David S. Parker

Phys. Rev. Materials 6, 054411 (2022) - Published 31 May, 2022

Single-crystal epitaxial europium iron garnet films with strain-induced perpendicular magnetic anisotropy: Structural, strain, magnetic, and spin transport properties

M. X. Guo, C. K. Cheng, Y. C. Liu, C. N. Wu, W. N. Chen, T. Y Chen, C. T. Wu, C. H. Hsu, S. Q. Zhou, C. F. Chang, L. H. Tjeng, S. F. Lee, C. F. Pai, M. Hong, and J. Kwo

Phys. Rev. Materials 6, 054412 (2022) - Published 31 May, 2022

Structural and magnetic properties of Pt/Co/Mn-based multilayers

Martin Lonsky, Myoung-Woo Yoo, Yi-Siou Huang, Jiangchao Qian, Jian-Min Zuo, and Axel Hoffmann

Phys. Rev. Materials 6, 054413 (2022) - Published 31 May, 2022

Semiconducting materials

First- and second-order Raman spectroscopy of monoclinic $β - {Ga}_{2} O_{3}$

Benjamin M. Janzen, Roland Gillen, Zbigniew Galazka, Janina Maultzsch, and Markus R. Wagner

Phys. Rev. Materials 6, 054601 (2022) - Published 24 May, 2022

EDITORS' SUGGESTION

Spin-orbit-derived giant magnetoresistance in a layered magnetic semiconductor ${AgCrSe}_{2}$

Hidefumi Takahashi, Tomoki Akiba, Alex Hiro Mayo, Kazuto Akiba, Atsushi Miyake, Masashi Tokunaga, Hitoshi Mori, Ryotaro Arita, and Shintaro Ishiwata

Phys. Rev. Materials 6, 054602 (2022) - Published 27 May, 2022

Dielectric screening and vacancy formation for large neutral and charged ${Si}_{n} H_{m}$ $(n > 1500)$ nanocrystals using real-space pseudopotentials

Timothy Liao, Kai-Hsin Liou, and James R. Chelikowsky

Phys. Rev. Materials 6, 054603 (2022) - Published 31 May, 2022

Giant anisotropic magnetoresistance at low magnetic fields in a layered semiconductor

H. Murakawa, Y. Nakaoka, T. Kida, M. Hagiwara, H. Sakai, and N. Hanasaki

Phys. Rev. Materials 6, 054604 (2022) - Published 31 May, 2022

Superconducting materials

Coexistence of pressure-induced superconductivity and topological surface states in elementary substance Sb

Zhilong Yang and Haijun Zhang

Phys. Rev. Materials 6, 054801 (2022) - Published 2 May, 2022

Inter- to intra-layer resistivity anisotropy of NdFeAs(O,H) with various hydrogen concentrations

M. Y. Chen, K. Iida, K. Kondo, J. Hänisch, T. Hatano, and H. Ikuta

Phys. Rev. Materials 6, 054802 (2022) - Published 2 May, 2022

Other electronic materials

Robust half-metallicities of alkali-metal-based half-Heusler compounds

T. Thuy Hoang, S. H. Rhim, and S. C. Hong

Phys. Rev. Materials 6, 055001 (2022) - Published 6 May, 2022

Tetragonal polymorph of ${BaFe}_{2} S_{2} O$ as an antiferromagnetic Mott insulator

Shi-Jie Song, Yi-Qiang Lin, Bai-Zhuo Li, Si-Qi Wu, Qin-Qing Zhu, Zhi Ren, and Guang-Han Cao

Phys. Rev. Materials 6, 055002 (2022) - Published 13 May, 2022

Synthesis and electronic properties of ${Nd}_{n + 1} {Ni}_{n} O_{3 n + 1}$ Ruddlesden-Popper nickelate thin films

Grace A. Pan, Qi Song, Dan Ferenc Segedin, Myung-Chul Jung, Hesham El-Sherif, Erin E. Fleck, Berit H. Goodge, Spencer Doyle, Denisse Córdova Carrizales, Alpha T. N'Diaye, Padraic Shafer, Hanjong Paik, Lena F. Kourkoutis, Ismail El Baggari, Antia S. Botana, Charles M. Brooks, and Julia A. Mundy

Phys. Rev. Materials 6, 055003 (2022) - Published 16 May, 2022