Volume 8, Issue 9

September 2024

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Impact of grain boundary energy anisotropy on grain growth

S. Kiana Naghibzadeh, Zipeng Xu, David Kinderlehrer, Robert Suter, Kaushik Dayal, and Gregory S. Rohrer

Phys. Rev. Materials 8, 093403 (2024) - Published 19 September, 2024

Recent observations of microstructure evolution during annealing revealed that grain growth not only reduces grain boundary area but also dissipates additional energy through a decrease in average grain boundary energy—a feature that isotropic simulations with uniform energy assumption fail to predict. The authors use a threshold dynamics model incorporating anisotropic grain boundary energies to simulate the observed grain growth of polycrystalline Ni. The model predicts an increase in the relative area of low-energy twin boundaries and a decrease in average boundary energy. This study highlights that realistic simulation of grain growth in polycrystals requires anisotropic grain boundary energy implementation.

EDITORS' SUGGESTION

Topological Hall effect induced by chiral fluctuations in ${ErMn}_{6} {Sn}_{6}$

Kyle Fruhling, Alenna Streeter, Sougata Mardanya, Xiaoping Wang, Priya Baral, Oksana Zaharko, Igor I. Mazin, Sugata Chowdhury, William D. Ratcliff, and Fazel Tafti

Phys. Rev. Materials 8, 094411 (2024) - Published 24 September, 2024

The topological Hall effect can emerge in a material either statically due to the formation of skyrmions or dynamically due to thermal fluctuations. ErMn $_{6}$ Sn $_{6}$ undergoes a field-induced ferrimagnetic to antiferromagnetic phase transition. At the boundary of this phase transition there is an intermediate phase which is predicted to provide the right environment for the emergence of a significant dynamic topological Hall effect. Therefore, ErMn $_{6}$ Sn $_{6}$ provides a testbed to investigate the universality of thermal fluctuations as a mechanism of the topological Hall effect.

EDITORS' SUGGESTION

Intrinsic origins of broad luminescence in melt-grown ${ZnGa}_{2} O_{4}$ 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.

EDITORS' SUGGESTION

LETTER

Magnetic compensation in $M n_{4 - x} C u_{x} N$ films on $SrTi O_{3}$ (001) with noncollinear magnetic structures

Aoi Hatate, Tomohiro Yasuda, Kenta Amemiya, and Takashi Suemasu

Phys. Rev. Materials 8, L091403 (2024) - Published 25 September, 2024

Mn $_{4}$ N films are promising materials for ultrafast magnetization control via spin currents. Previous studies have shown that adding magnetic elements such as Ni or Co to these films induces magnetization compensation (MC) at room temperature. The authors now demonstrate that ferrimagnetic Mn $_{4}$ N films can also achieve MC at room temperature with a small addition of Cu, marking the first instance of MC being induced by doping with a non-magnetic element. X-ray magnetic circular dichroism and magnetization measurements further reveal that the magnetic structure of Cu-doped Mn $_{4}$ N films differs from that of their Ni- or Co-doped counterparts.

LETTERS

Magnetic, ferroelectric, and multiferroic materials

LETTER

Symmetry-driven large tunneling magnetoresistance in ${SrRuO}_{3}$ magnetic tunnel junctions with perpendicular magnetic anisotropy

Anouk S. Goossens, Kartik Samanta, Azminul Jaman, Wissem Boubaker, Job J. L. van Rijn, Evgeny Y. Tsymbal, and Tamalika Banerjee

Phys. Rev. Materials 8, L091401 (2024) - Published 10 September, 2024

LETTER

Giant spin splitting and its origin in methylhydrazinium lead halide perovskites

Nikhilesh Maity, Ravi Kashikar, S. Lisenkov, and I. Ponomareva

Phys. Rev. Materials 8, L091402 (2024) - Published 12 September, 2024

EDITORS' SUGGESTION

LETTER

Magnetic compensation in $M n_{4 - x} C u_{x} N$ films on $SrTi O_{3}$ (001) with noncollinear magnetic structures

Aoi Hatate, Tomohiro Yasuda, Kenta Amemiya, and Takashi Suemasu

Phys. Rev. Materials 8, L091403 (2024) - Published 25 September, 2024

Semiconducting materials

LETTER

Nonlinear charge transport properties in chiral tellurium

Kazuki Nakazawa, Terufumi Yamaguchi, and Ai Yamakage

Phys. Rev. Materials 8, L091601 (2024) - Published 30 September, 2024

Superconducting materials

LETTER

Unconventional superconducting pairing in a B20 multifold Weyl fermion semimetal

Sougata Mardanya, Mehdi Kargarian, Rahul Verma, Tay-Rong Chang, Sugata Chowdhury, Hsin Lin, Arun Bansil, Amit Agarwal, and Bahadur Singh

Phys. Rev. Materials 8, L091801 (2024) - Published 27 September, 2024

ARTICLES

Crystal growth, crystallization, and kinetics

Surface phase diagram of ${CsSnI}_{3}$ from first-principles calculations

Kejia Li, Chadawan Khamdang, and Mengen Wang

Phys. Rev. Materials 8, 093401 (2024) - Published 5 September, 2024

Generalizing the structural phase field crystal approach for modeling solid-liquid-vapor phase transformations in pure materials

Daniel L. Coelho, Duncan Burns, Emily Wilson, and Nikolas Provatas

Phys. Rev. Materials 8, 093402 (2024) - Published 13 September, 2024

EDITORS' SUGGESTION

Impact of grain boundary energy anisotropy on grain growth

S. Kiana Naghibzadeh, Zipeng Xu, David Kinderlehrer, Robert Suter, Kaushik Dayal, and Gregory S. Rohrer

Phys. Rev. Materials 8, 093403 (2024) - Published 19 September, 2024

Structural and mechanical properties

Phase-separated charge order and twinning across length scales in ${CsV}_{3} {Sb}_{5}$

Jayden Plumb, Andrea Capa Salinas, Krishnanand Mallayya, Elliot Kisiel, Fellipe B. Carneiro, Reina Gomez, Ganesh Pokharel, Eun-Ah Kim, Suchismita Sarker, Zahirul Islam, Sam Daly, and Stephen D. Wilson

Phys. Rev. Materials 8, 093601 (2024) - Published 5 September, 2024

Structural mechanism of the magnetic phase transitions in ${FeTiO}_{3}$

A. Zafar, A. M. Milinda Abeykoon, and V. Petkov

Phys. Rev. Materials 8, 093602 (2024) - Published 6 September, 2024

First-principles study of the order-disorder transition in the AlCrTiV high entropy alloy

Michael Widom

Phys. Rev. Materials 8, 093603 (2024) - Published 10 September, 2024

Core structure of dislocations in ordered ferromagnetic FeCo

Aleksei Egorov, Antoine Kraych, Matous Mrovec, Ralf Drautz, and Thomas Hammerschmidt

Phys. Rev. Materials 8, 093604 (2024) - Published 11 September, 2024

Atomic-structure changes of $30^{\circ}$ partial-dislocation cores due to excess carriers in GaP

Sena Hoshino, Shuji Oi, Yu Ogura, Tatsuya Yokoi, Yan Li, Atsutomo Nakamura, and Katsuyuki Matsunaga

Phys. Rev. Materials 8, 093605 (2024) - Published 12 September, 2024

Structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit

Ian Chesser, Peter M. Derlet, Avanish Mishra, Sarah Paguaga, Nithin Mathew, Khanh Dang, Blas Pedro Uberuaga, Abigail Hunter, and Saryu Fensin

Phys. Rev. Materials 8, 093606 (2024) - Published 16 September, 2024

Anisotropic mechanical behavior of cesium tin iodide perovskite subjected to uniaxial tension

Amith Adoor Cheenady and Krishna Rajan

Phys. Rev. Materials 8, 093607 (2024) - Published 16 September, 2024

Ductile-to-brittle transition criterion of metallic glasses

X. T. Li, Z. Q. Liu, Z. J. Zhang, P. Zhang, and Z. F. Zhang

Phys. Rev. Materials 8, 093608 (2024) - Published 17 September, 2024

Development of new methods for materials

Accuracy of metaGGA functionals in describing transition metal fluorides

Dereje Bekele Tekliye and Gopalakrishnan Sai Gautam

Phys. Rev. Materials 8, 093801 (2024) - Published 12 September, 2024

Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

Samuel P. Gleason, Alexander Rakowski, Stephanie M. Ribet, Steven E. Zeltmann, Benjamin H. Savitzky, Matthew Henderson, Jim Ciston, and Colin Ophus

Phys. Rev. Materials 8, 093802 (2024) - Published 26 September, 2024

Diffraction is the most common method for solving unknown crystal structures, but nanoscale heterogeneity poses substantial challenges. Here we train random forest models to predict the crystal system, space group, and lattice parameters from one or more unknown 2D electron diffraction patterns. We apply this architecture to a 4D-STEM scan of over 100 gold nanoparticles, accurately predicting the crystal structure and lattice constants. Our ML architecture significantly accelerates the analysis of electron diffraction patterns, particularly in the case of unknown crystal structures at speeds amenable to live analysis. This work also releases ~360 million simulated 2D dynamical electron diffraction patterns from 36,000 materials, each with 100 unique crystal orientations and 100 specimen thicknesses.

Two-dimensional materials

Magnetic properties of the quasi-XY Shastry-Sutherland magnet ${Er}_{2} {Be}_{2} {SiO}_{7}$

A. Brassington, Q. Ma, G. Sala, A. I. Kolesnikov, K. M. Taddei, Y. Wu, E. S. Choi, H. Wang, W. Xie, J. Ma, H. D. Zhou, and A. A. Aczel

Phys. Rev. Materials 8, 094001 (2024) - Published 10 September, 2024

Fluorite-type materials in the monolayer limit

Shota Ono and Ravinder Pawar

Phys. Rev. Materials 8, 094002 (2024) - Published 19 September, 2024

Topological and Dirac materials

Layer dependent topological phases and transitions in ${TaRhTe}_{4}$ : From monolayer and bilayer to bulk

Xiao Zhang, Ning Mao, Oleg Janson, Jeroen van den Brink, and Rajyavardhan Ray

Phys. Rev. Materials 8, 094201 (2024) - Published 3 September, 2024

Magnetization dependent anisotropic topological properties in EuCuP

Jian Yuan, Xianbiao Shi, Hong Du, Wei Xia, Xia Wang, Jinguang Cheng, Baotian Wang, Ruidan Zhong, Shihao Zhang, and Yanfeng Guo

Phys. Rev. Materials 8, 094202 (2024) - Published 19 September, 2024

Magnetic, ferroelectric, and multiferroic materials

Theoretical and experimental investigations on ${Fe}_{2} P$ -type magnets: Effects of Si and Co substitution on physical and magnetic properties

Stephan Erdmann, Halil İbrahim Sözen, Francois Guillou, Hargen Yibole, and Thorsten Klüner

Phys. Rev. Materials 8, 094401 (2024) - Published 3 September, 2024

Continuous structural phase transition and antiferromagnetic order in ilmenite-type ${NiVO}_{3}$

Hajime Yamamoto, Osamu Ikeda, Takashi Honda, Kenta Kimura, Takuya Aoyama, Kenya Ohgushi, Akio Suzuki, Kenji Ishii, Daiju Matsumura, Takuya Tsuji, Shintaro Kobayashi, Shogo Kawaguchi, Matteo d’Astuto, and Tadashi Abukawa

Phys. Rev. Materials 8, 094402 (2024) - Published 3 September, 2024

Lead-free room-temperature ferroelectric thermal conductivity switch using anisotropies in thermal conductivities

Lucile Féger, Carlos Escorihuela-Sayalero, Jean-Michel Rampnoux, Kyriaki Kontou, Micka Bah, Jorge Íñiguez-González, Claudio Cazorla, Isabelle Monot-Laffez, Sarah Douri, Stéphane Grauby, Riccardo Rurali, Stefan Dilhaire, Séverine Gomès, and Guillaume F. Nataf

Phys. Rev. Materials 8, 094403 (2024) - Published 5 September, 2024

Tuning magnetic correlations in $s = 1 / 2$ spin ladder $B a_{2} CuT e_{1 − x} W_{x} O_{6}$ through site-selective cation substitution

Muskan Sande, Joydev Khatua, Youngsu Choi, and Kwang-Yong Choi

Phys. Rev. Materials 8, 094404 (2024) - Published 6 September, 2024

Absence of itinerant ferromagnetism in a cobalt-based oxypnictide

Hua-Xun Li, Hao Jiang, Yi-Qiang Lin, Jia-Xin Li, Shi-Jie Song, Qin-Qing Zhu, Zhi Ren, and Guang-Han Cao

Phys. Rev. Materials 8, 094405 (2024) - Published 9 September, 2024

Treating interactions between polarons and oxygen vacancies in perovskite oxides

Dylan Windsor and Haixuan Xu

Phys. Rev. Materials 8, 094406 (2024) - Published 13 September, 2024

Subjugating extensive magnetostructural temperature window and giant magnetocaloric effect in B-doped ${(MnNiSi)}_{0.67} {(F e_{2} Ge)}_{0.33}$ hexagonal system

J. Sridhar Mohanty, Saheli Samanta, and Kalyan Mandal

Phys. Rev. Materials 8, 094407 (2024) - Published 18 September, 2024

Electric field direction dependence of the electrocaloric effect in ${BaTiO}_{3}$

Lan-Tien Hsu, Frank Wendler, and Anna Grünebohm

Phys. Rev. Materials 8, 094408 (2024) - Published 20 September, 2024

Incommensurate magnetic ordering and a possible structural transition in ${EuIn}_{4}$

D. H. Ryan, Sergey L. Bud'ko, and Paul C. Canfield

Phys. Rev. Materials 8, 094409 (2024) - Published 20 September, 2024

Tuning the interlayer coupling in ${La}_{0.7} {Sr}_{0.3} {Mn}_{0.95} {Ru}_{0.05} O_{3} / {LaNiO}_{3}$ multilayers with perpendicular magnetic anisotropy

Jörg Schöpf, Valentina Piva, Paul H. M. van Loosdrecht, Ionela Lindfors-Vrejoiu, Padraic Shafer, Divine P. Kumah, Xuanyi Zhang, Lide Yao, and Sebastiaan van Dijken

Phys. Rev. Materials 8, 094410 (2024) - Published 24 September, 2024

EDITORS' SUGGESTION

Topological Hall effect induced by chiral fluctuations in ${ErMn}_{6} {Sn}_{6}$

Kyle Fruhling, Alenna Streeter, Sougata Mardanya, Xiaoping Wang, Priya Baral, Oksana Zaharko, Igor I. Mazin, Sugata Chowdhury, William D. Ratcliff, and Fazel Tafti

Phys. Rev. Materials 8, 094411 (2024) - Published 24 September, 2024

Effect of (001) and (111) epitaxial strain on Pnma perovskite oxides

Amartyajyoti Saha and Turan Birol

Phys. Rev. Materials 8, 094412 (2024) - Published 25 September, 2024

Engineering of magnetic anisotropy in ${MnGeSe}_{3}$ monolayer via hydrogenation and multiferroic heterostructures

Yang Zhou, Qilong Sun, Lin Ju, Ruishan Tan, and Nicholas Kioussis

Phys. Rev. Materials 8, 094413 (2024) - Published 26 September, 2024

Schottky-Ohmic transition and tunable ferromagnetism in van der Waals monolayer ${Cr}_{2} {Ge}_{2} {Te}_{6}$ heterostructure

Wei Tan, Zi-Wen Zhang, Xiaoying Zhou, Zhuo-Liang Yu, Yu-Qing Zhao, Shaolong Jiang, and Yee Sin Ang

Phys. Rev. Materials 8, 094414 (2024) - Published 27 September, 2024

Dramatic elastic response at the critical end point in ${UTe}_{2}$

Michal Vališka, Tetiana Haidamak, Andrej Cabala, Jiří Pospíšil, Gaël Bastien, Vladimír Sechovský, Jan Prokleška, Tatsuya Yanagisawa, Petr Opletal, Hironori Sakai, Yoshinori Haga, Atsuhiko Miyata, Denis Gorbunov, and Sergei Zherlitsyn

Phys. Rev. Materials 8, 094415 (2024) - Published 27 September, 2024

Semiconducting materials

Bonding hierarchy and coordination interaction leading to high thermoelectricity in wide bandgap ${TlAgI}_{2}$

Xiaoying Wang, Mengyang Li, Minxuan Feng, Xuejie Li, Yuzhou Hao, Wen Shi, Jiangang He, Xiangdong Ding, and Zhibin Gao

Phys. Rev. Materials 8, 094601 (2024) - Published 3 September, 2024

Direct evidence for carbon incorporation on the nitrogen site in AlN

Darshana Wickramaratne, Mackenzie Siford, Md Shafiqul Islam Mollik, John L. Lyons, and M. E. Zvanut

Phys. Rev. Materials 8, 094602 (2024) - Published 11 September, 2024

Role of local structure in the optical and electronic properties of oxygen vacancies in different crystal phases of ${Ga}_{2} O_{3}$

Chaiyawat Kaewmeechai, Jack Strand, and Alexander Shluger

Phys. Rev. Materials 8, 094603 (2024) - Published 16 September, 2024

EDITORS' SUGGESTION

Intrinsic origins of broad luminescence in melt-grown ${ZnGa}_{2} O_{4}$ 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

Superconducting materials

Recurrence of superconductivity in thickness-gradient $L a_{1.81} C e_{0.19} Cu O_{4 - δ}$ film

Sijia Tu, Jinsong Zhang, Zefeng Lin, Beiyi Zhu, Qihong Chen, Jie Yuan, and Kui Jin

Phys. Rev. Materials 8, 094801 (2024) - Published 9 September, 2024

$T_{c}$ and resistivity variation induced by external bending strain in flexible film of strain-sensitive ${(La, Sr)}_{2} Cu O_{4}$

Tomoya Horide, Tomoaki Maekawa, Tatsuro Aikawa, Takanori Kitamura, and Kazuma Nakamura

Phys. Rev. Materials 8, 094802 (2024) - Published 12 September, 2024

Other electronic materials

Deposition of highly crystalline AlScN thin films using synchronized high-power impulse magnetron sputtering: From combinatorial screening to piezoelectric devices

Jyotish Patidar, Kerstin Thorwarth, Thorsten Schmitz-Kempen, Roland Kessels, and Sebastian Siol

Phys. Rev. Materials 8, 095001 (2024) - Published 13 September, 2024

Charge-ordering and spin-dimerization transition in ${CuIr}_{2} S_{4}$ : Lattice dynamics confirms octamer correlations

V. Gnezdilov, A. Glamazda, V. Tsurkan, and P. Lemmens

Phys. Rev. Materials 8, 095002 (2024) - Published 20 September, 2024

Metamaterials, optical, photonic, and plasmonic materials

Uncovering the presence or absence of photoluminescence from iron ions in crystals

Qiaoling Chen, Qianshan Quan, and Chang-Kui Duan

Phys. Rev. Materials 8, 095201 (2024) - Published 6 September, 2024

Materials for energy harvesting, storage, and generation

First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries

A. F. Baumann, D. Mutter, D. F. Urban, and C. Elsässer

Phys. Rev. Materials 8, 095401 (2024) - Published 13 September, 2024

Iterative composition optimization in ${Fe}_{2} VA 1$ –based thin-film thermoelectrics using single-target sputtering

A. Riss, E. Lasisch, S. Podbelsek, K. Schäfer, M. Parzer, F. Garmroudi, C. Eisenmenger-Sittner, T. Mori, and E. Bauer

Phys. Rev. Materials 8, 095402 (2024) - Published 25 September, 2024

Material-efficient preparation and thermoelectric properties of metallic ${Ni}_{x} {Au}_{1 - x}$ films with large power factor

A. Riss, F. Garmroudi, M. Parzer, C. Eisenmenger-Sittner, A. Pustogow, T. Mori, and E. Bauer

Phys. Rev. Materials 8, 095403 (2024) - Published 25 September, 2024

Materials for catalysis and electrochemistry

Optimizing the adsorption strength of oxygen intermediates on $NiC o_{2} O_{4}$ by Fe doping to improve the oxygen evolution reaction performance

Xilin Zhang, Rui Song, Yanyan Zhai, Rui Zheng, Shan Wang, Zhongjun Ma, and Zongxian Yang

Phys. Rev. Materials 8, 095801 (2024) - Published 3 September, 2024

Nanomaterials

Low-density diamondlike amorphous carbon at nanostructured metal-diamond interfaces

Brendan McBennett, Yuka Esashi, Nicholas W. Jenkins, Albert Beardo, Yunzhe Shao, Emma E. Nelson, Theodore H. Culman, Begoña Abad, Michael Tanksalvala, Travis D. Frazer, Samuel Marks, Weilun Chao, Sadegh Yazdi, Joshua L. Knobloch, Henry C. Kapteyn, and Margaret M. Murnane

Phys. Rev. Materials 8, 096001 (2024) - Published 16 September, 2024