Browse Issues:

HIGHLIGHTED ARTICLES

A room temperature polar magnetic metal

Hongrui Zhang, Yu-Tsun Shao, Rui Chen, Xiang Chen, Sandhya Susarla, David Raftrey, Jonathan T. Reichanadter, Lucas Caretta, Xiaoxi Huang, Nicholas S. Settineri, Zhen Chen, Jingcheng Zhou, Edith Bourret-Courchesne, Peter Ercius, Jie Yao, Peter Fischer, Jeffrey B. Neaton, David A. Muller, Robert J. Birgeneau, and Ramamoorthy Ramesh

Phys. Rev. Materials 6, 044403 (2022) - Published 6 April, 2022

A newly discovered material offers a platform to study exotic spin structures and transport mechanisms for future spin-based electronic devices.

Data-centric framework for crystal structure identification in atomistic simulations using machine learning

Heejung W. Chung, Rodrigo Freitas, Gowoon Cheon, and Evan J. Reed

Phys. Rev. Materials 6, 043801 (2022) - Published 5 April, 2022

The spatial complexity of cross-scale atomistic simulations renders them unsuitable for simple human visual inspection. Instead, specialized structure characterization techniques are required to aid interpretation. These have historically been challenging to construct, requiring significant intuition and effort. In this article the authors introduce a data-centric framework that favors the employment of machine learning over heuristic rules of classification. It is demonstrated that the data-centric framework outperforms all of the most popular heuristic methods while introducing a systematic route for generalization to new crystal structures.

Origins of magnetic memory and strong exchange bias bordering magnetic compensation in mixed-lanthanide systems

Tyler J. Del Rose, Yaroslav Mudryk, Daniel Haskel, Arjun K. Pathak, and Vitalij K. Pecharsky

Phys. Rev. Materials 6, 044413 (2022) - Published 28 April, 2022

Seemingly inconsequential chemical substitutions make control and manipulation of interactions between heavy and light lanthanides and, therefore, informed design of novel materials and unique magnetic functionalities possible.The antiparallel alignment between the magnetic moments of crystallographically indistinguishable Pr and Gd in the Pr1xGdxScGe system, directly probed with x-ray magnetic circular dichroism, results in magnetic compensation, unusual magnetic memory, and, when coupled with minor perturbations in the otherwise uniform lanthanide distribution, large exchange bias. Similar phenomena are predicted in other mixed-lanthanide systems where the localized magnetic moments of heavy and light lanthanides nearly cancel one another out at specific compositions.

Magnetic order and spin liquid behavior in [Mo3]11+ molecular magnets

Q. Chen, R. Sinclair, A. Akbari-Sharbaf, Q. Huang, Z. Dun, E. S. Choi, M. Mourigal, A. Verrier, R. Rouane, X. Bazier-Matte, J. A. Quilliam, A. A. Aczel, and H. D. Zhou

Phys. Rev. Materials 6, 044414 (2022) - Published 28 April, 2022

Molecular magnets with one unpaired electron per molecule offer promise in the ongoing search for exotic states of matter, including quantum spin liquids. Here, the authors investigate a series of molecular magnets based on Mo trimer building blocks with one unpaired electron each and find that the magnetic ground states are very sensitive to small changes in the breathing parameter—the ratio between first and second nearest neighbor bond lengths in the breathing kagome lattice that they form. When this parameter is sufficiently close to 1, these materials show an absence of magnetic order and other hallmarks of quantum spin liquid behavior, which may be correlated with plaquette charge ordering.

Absorbance enhancement of monolayer MoS2 in a perfect absorbing system

Xia Zhang, Julia Lawless, Jing Li, John F. Donegan, A. Louise Bradley, Lisanne Peters, and Niall McEvoy

Phys. Rev. Materials 6, 045202 (2022) - Published 29 April, 2022

Absorbance of monolayer MoS2 is weak due to its atomic thickness. This poses an obstacle for its applications. The authors reveal numerically and experimentally that the resonance of dielectric Si nanodisks can enhance the absorbance and emission of monolayer MoS2. Taking into account of both the absorbance and quantum efficiency modifications by the dielectric disk resonators, their model successfully explains the observed emission enhancement under normal light incidence. An underlying gold mirror further strengthens the absorbance of monolayer MoS2. A perfectly absorbing structure is proposed, with 53% of the total incident power absorbed by the MoS2 monolayer.

Fermi level tuning and double-dome superconductivity in the kagome metal CsV3Sb5xSnx

Yuzki M. Oey, Brenden R. Ortiz, Farnaz Kaboudvand, Jonathan Frassineti, Erick Garcia, Rong Cong, Samuele Sanna, Vesna F. Mitrović, Ram Seshadri, and Stephen D. Wilson

Phys. Rev. Materials 6, L041801 (2022) - Published 6 April, 2022

The recently discovered kagome metal CsV3Sb5 displays a superconducting transition at low temperature accompanied by a charge density wave ordering at higher temperature, among many other interesting features that arise from nested saddle points near the Fermi energy. Through careful hole doping via partial substitution of Sn in the in-plane kagome Sb site, double-dome superconductivity and suppressed charge density wave order were observed. These phenomena can be partially explained by modeling the evolution of electronic band structure and changes in Fermi surface.

Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study

Kejun Li, Tyler J. Smart, and Yuan Ping

Phys. Rev. Materials 6, L042201 (2022) - Published 29 April, 2022

Identifying the atomic origin of the well-recognized 2 eV single-photon emitters in hexagonal boron nitride (hBN) has remained a long debate and important for controllable single-photon emission generation. Here, the authors investigate the static and dynamic properties of carbon trimers from first-principles with many-body interactions. Based on the calculated results, they propose C2CN to be a promising candidate, which has Zero-Phonon Line, Huang-Rhys factor, photoluminescence lifetime and lineshape all in agreement with the current experimental observations. The near-infrared emission from C2CN is suggested to be another identifier for experimental verification of the nature of single-photon emitters in hBN.

REVIEW ARTICLES

Deep dive into machine learning density functional theory for materials science and chemistry

L. Fiedler, K. Shah, M. Bussmann, and A. Cangi

Phys. Rev. Materials 6, 040301 (2022) - Published 5 April, 2022

Electronic structure simulations enable the calculation of a wide variety of fundamental materials properties. However, they consume a significant portion of scientific HPC resources worldwide. Artificial intelligence and machine learning, which have emerged as a powerful tool for analyzing complex datasets, have the potential to accelerate electronic structure calculations such as density functional theory. The combination of these two fields enables highly efficient simulations at unprecedented scales. In this review, the authors present a comprehensive analysis of research articles in chemistry and materials science that employ machine-learning techniques and outline the current trends at the intersection of these fields.

Atomistic modeling of Li- and post-Li-ion batteries

H. Euchner and A. Groß

Phys. Rev. Materials 6, 040302 (2022) - Published 11 April, 2022

Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage. The inherent complexity of batteries and their components make computational approaches on different length and time scales indispensable for gaining atomistic insights as well as for predicting new materials with improved properties. In this comprehensive review, the theoretical concepts that underlie the functioning of Li- and post-Li-ion batteries are presented, followed by a discussion of the most prominent computational methods and their applications, currently available for the investigation of battery materials on the atomistic scale.

LETTERS

Structural and mechanical properties

Hydrogen concentration-induced stresses in an environmental TEM

Matthew Connolly, Veruska Malavé, and May L. Martin

Phys. Rev. Materials 6, L040601 (2022) - Published 25 April, 2022

Two-dimensional materials

Origami-controlled strain engineering of tunable flat bands and correlated states in folded graphene

Li-Zhen Yang, Ling-Hui Tong, Cheng-Sheng Liao, Qilong Wu, Xiaoshuai Fu, Yue-Ying Zhou, Yuan Tian, Li Zhang, Lijie Zhang, Meng-Qiu Cai, Lin He, Zhihui Qin, and Long-Jing Yin

Phys. Rev. Materials 6, L041001 (2022) - Published 21 April, 2022

Superconducting materials

Fermi level tuning and double-dome superconductivity in the kagome metal CsV3Sb5xSnx

Yuzki M. Oey, Brenden R. Ortiz, Farnaz Kaboudvand, Jonathan Frassineti, Erick Garcia, Rong Cong, Samuele Sanna, Vesna F. Mitrović, Ram Seshadri, and Stephen D. Wilson

Phys. Rev. Materials 6, L041801 (2022) - Published 6 April, 2022

The recently discovered kagome metal CsV3Sb5 displays a superconducting transition at low temperature accompanied by a charge density wave ordering at higher temperature, among many other interesting features that arise from nested saddle points near the Fermi energy. Through careful hole doping via partial substitution of Sn in the in-plane kagome Sb site, double-dome superconductivity and suppressed charge density wave order were observed. These phenomena can be partially explained by modeling the evolution of electronic band structure and changes in Fermi surface.

Metamaterials, optical, photonic, and plasmonic materials

Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study

Kejun Li, Tyler J. Smart, and Yuan Ping

Phys. Rev. Materials 6, L042201 (2022) - Published 29 April, 2022

Identifying the atomic origin of the well-recognized 2 eV single-photon emitters in hexagonal boron nitride (hBN) has remained a long debate and important for controllable single-photon emission generation. Here, the authors investigate the static and dynamic properties of carbon trimers from first-principles with many-body interactions. Based on the calculated results, they propose C2CN to be a promising candidate, which has Zero-Phonon Line, Huang-Rhys factor, photoluminescence lifetime and lineshape all in agreement with the current experimental observations. The near-infrared emission from C2CN is suggested to be another identifier for experimental verification of the nature of single-photon emitters in hBN.

Soft, molecular, and amorphous materials

Residual stresses and shear-induced overaging in boehmite gels

Iana Sudreau, Mathilde Auxois, Marion Servel, Éric Lécolier, Sébastien Manneville, and Thibaut Divoux

Phys. Rev. Materials 6, L042601 (2022) - Published 14 April, 2022

Nanomaterials

Anti-Stokes photoluminescence from CsPbBr3 nanostructures embedded in a Cs4PbBr6 crystal

Yuto Kajino, Shuji Otake, Takumi Yamada, Kazunobu Kojima, Tomoya Nakamura, Atsushi Wakamiya, Yoshihiko Kanemitsu, and Yasuhiro Yamada

Phys. Rev. Materials 6, L043001 (2022) - Published 14 April, 2022

ARTICLES

Crystal growth, crystallization, and kinetics

Physical properties of Ce3+xRu4Sn13x single crystals

Jeonghun Lee and Eundeok Mun

Phys. Rev. Materials 6, 043401 (2022) - Published 13 April, 2022

Free-standing nanolayers based on Ru silicide formation on Si(100)

Alessandro Troglia, Stefan van Vliet, Görsel Yetik, Ibrahim El Wakil, Jamo Momand, Bart J. Kooi, and Roland Bliem

Phys. Rev. Materials 6, 043402 (2022) - Published 15 April, 2022

Growth-rate dependence of the structural transition of bismuth islands on Si(111) substrates

Ryota Ushioda, Maimi Shimura, Kan Nakatsuji, and Hiroyuki Hirayama

Phys. Rev. Materials 6, 043403 (2022) - Published 15 April, 2022

Interpreting force response patterns of a mechanically driven crystallographic phase transition

Arijit Maitra and Bipin Singh

Phys. Rev. Materials 6, 043404 (2022) - Published 20 April, 2022

Strongly out-of-equilibrium growth morphologies in fast solidifying eutectics

G. Boussinot, M. Döring, M. Schmidt, and M. Apel

Phys. Rev. Materials 6, 043405 (2022) - Published 25 April, 2022

Structural and mechanical properties

Atomic energy in grain boundaries studied by machine learning

Xinyuan Song and Chuang Deng

Phys. Rev. Materials 6, 043601 (2022) - Published 18 April, 2022

Structure and motifs of iron oxides from 1 to 3 TPa

Feng Zheng, Yang Sun, Renhai Wang, Yimei Fang, Feng Zhang, Bo Da, Shunqing Wu, Cai-Zhuang Wang, Renata M. Wentzcovitch, and Kai-Ming Ho

Phys. Rev. Materials 6, 043602 (2022) - Published 25 April, 2022

Deformation-induced medium-range order changes in bulk metallic glasses

Keita Nomoto, Bosong Li, Christoph Gammer, Anna V. Ceguerra, Huma Bilal, Anton Hohenwarter, Jürgen Eckert, Bernd Gludovatz, Simon P. Ringer, and Jamie J. Kruzic

Phys. Rev. Materials 6, 043603 (2022) - Published 25 April, 2022

Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system

Sergei Starikov, Daria Smirnova, Tapaswani Pradhan, Ilia Gordeev, Ralf Drautz, and Matous Mrovec

Phys. Rev. Materials 6, 043604 (2022) - Published 26 April, 2022

Slip competition and rotation suppression in tantalum and copper during dynamic uniaxial compression

P. G. Heighway and J. S. Wark

Phys. Rev. Materials 6, 043605 (2022) - Published 26 April, 2022

Contributions of bulk and surface energies in stabilizing metastable polymorphs: A comparative study of group 3 sesquioxides La2O3, Ga2O3, and In2O3

Fatima Al-Quaiti, P.-Y. Chen, J. G. Ekerdt, and A. A. Demkov

Phys. Rev. Materials 6, 043606 (2022) - Published 29 April, 2022

Development of new methods for materials

Data-centric framework for crystal structure identification in atomistic simulations using machine learning

Heejung W. Chung, Rodrigo Freitas, Gowoon Cheon, and Evan J. Reed

Phys. Rev. Materials 6, 043801 (2022) - Published 5 April, 2022

The spatial complexity of cross-scale atomistic simulations renders them unsuitable for simple human visual inspection. Instead, specialized structure characterization techniques are required to aid interpretation. These have historically been challenging to construct, requiring significant intuition and effort. In this article the authors introduce a data-centric framework that favors the employment of machine learning over heuristic rules of classification. It is demonstrated that the data-centric framework outperforms all of the most popular heuristic methods while introducing a systematic route for generalization to new crystal structures.

Methodological framework for materials discovery using machine learning

Eng Hock Lee, Wei Jiang, Hussain Alsalman, Tony Low, and Vladimir Cherkassky

Phys. Rev. Materials 6, 043802 (2022) - Published 14 April, 2022

Enhancing efficiency and scope of first-principles quasiharmonic approximation methods through the calculation of third-order elastic constants

Adewumi Bakare and Angelo Bongiorno

Phys. Rev. Materials 6, 043803 (2022) - Published 15 April, 2022

Role of disorder in the synthesis of metastable zinc zirconium nitrides

Rachel Woods-Robinson, Vladan Stevanović, Stephan Lany, Karen N. Heinselman, Matthew K. Horton, Kristin A. Persson, and Andriy Zakutayev

Phys. Rev. Materials 6, 043804 (2022) - Published 21 April, 2022

Introducing density variation and pressure in thermodynamically self-consistent continuum phase-change models including phase-field

M. J. Welland and N. Ofori-Opoku

Phys. Rev. Materials 6, 043805 (2022) - Published 28 April, 2022

Generalized universal equation of states for magnetic materials: A novel formulation for an interatomic potential in Fe

Isaac Toda-Caraballo, Jan S. Wróbel, and Duc Nguyen-Manh

Phys. Rev. Materials 6, 043806 (2022) - Published 28 April, 2022

Two-dimensional materials

Valley-dependent properties in two-dimensional Cr2COF MXene predicted from first principles

Xiangyu Feng, Zhonglin He, Rui Peng, Ying Dai, Baibiao Huang, and Yandong Ma

Phys. Rev. Materials 6, 044001 (2022) - Published 4 April, 2022

Electronic structure of monolayer and bilayer black phosphorus with charged defects

Martik Aghajanian, Arash A. Mostofi, and Johannes Lischner

Phys. Rev. Materials 6, 044002 (2022) - Published 8 April, 2022

Giant Stokes shift for charged vacancies in monolayer SnS

Anne Marie Z. Tan, Maria A. Garcia, and Richard G. Hennig

Phys. Rev. Materials 6, 044003 (2022) - Published 11 April, 2022

Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset

Amirreza Hashemi, Ruiqiang Guo, Keivan Esfarjani, and Sangyeop Lee

Phys. Rev. Materials 6, 044004 (2022) - Published 14 April, 2022

XGT (X=Fe, Mn, Cr; G=Ge; T=Te): A family of two-dimensional ternary intrinsic magnetic materials

Yanyan Zhao, Yu Guo, Si Zhou, and Jijun Zhao

Phys. Rev. Materials 6, 044005 (2022) - Published 20 April, 2022

Topological and Dirac materials

Observation of a smoothly tunable Dirac point in Ge(BixSb1x)2Te4

Sean Howard, Arjun Raghavan, Davide Iaia, Caizhi Xu, David Flötotto, Man-Hong Wong, Sung-Kwan Mo, Bahadur Singh, Raman Sankar, Hsin Lin, Tai-Chang Chiang, and Vidya Madhavan

Phys. Rev. Materials 6, 044201 (2022) - Published 25 April, 2022

Quantum anomalous Hall and valley quantum anomalous Hall effects in two-dimensional d0 orbital XY monolayers

Kang Wang, Yihui Li, Haoliang Mei, Ping Li, and Zhi-Xin Guo

Phys. Rev. Materials 6, 044202 (2022) - Published 26 April, 2022

Weak antilocalization and electron-electron interactions in topological insulator BixTey films deposited by sputtering on Si(100)

Lalit Pandey, Sajid Husain, Xin Chen, Vineet Barwal, Soumyarup Hait, Nanhe Kumar Gupta, Vireshwar Mishra, Amar Kumar, Nikita Sharma, Nakul Kumar, L. Saravanan, Dinesh Dixit, Biplab Sanyal, and Sujeet Chaudhary

Phys. Rev. Materials 6, 044203 (2022) - Published 27 April, 2022

Magnetically tunable Dirac and Weyl fermions in the Zintl materials family

Anan Bari Sarkar, Sougata Mardanya, Shin-Ming Huang, Barun Ghosh, Cheng-Yi Huang, Hsin Lin, Arun Bansil, Tay-Rong Chang, Amit Agarwal, and Bahadur Singh

Phys. Rev. Materials 6, 044204 (2022) - Published 28 April, 2022

Magnetic, ferroelectric, and multiferroic materials

Temperature and pressure driven spin transitions and piezochromism in a Mn-based hybrid perovskite

Hrishit Banerjee, Angela Rittsteuer, and Markus Aichhorn

Phys. Rev. Materials 6, 044401 (2022) - Published 1 April, 2022

Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese

Flynn Walsh, Anirudh Raju Natarajan, and Anton Van der Ven

Phys. Rev. Materials 6, 044402 (2022) - Published 4 April, 2022

A room temperature polar magnetic metal

Hongrui Zhang, Yu-Tsun Shao, Rui Chen, Xiang Chen, Sandhya Susarla, David Raftrey, Jonathan T. Reichanadter, Lucas Caretta, Xiaoxi Huang, Nicholas S. Settineri, Zhen Chen, Jingcheng Zhou, Edith Bourret-Courchesne, Peter Ercius, Jie Yao, Peter Fischer, Jeffrey B. Neaton, David A. Muller, Robert J. Birgeneau, and Ramamoorthy Ramesh

Phys. Rev. Materials 6, 044403 (2022) - Published 6 April, 2022

A newly discovered material offers a platform to study exotic spin structures and transport mechanisms for future spin-based electronic devices.

Europium oxide: Growth guide for the first monolayers on oxidic substrates

Paul Rosenberger and Martina Müller

Phys. Rev. Materials 6, 044404 (2022) - Published 11 April, 2022

Magnetoelastic anisotropy in Heusler-type Mn2δCoGa1+δ films

Takahide Kubota, Daichi Takano, Yohei Kota, Shaktiranjan Mohanty, Keita Ito, Mitsuhiro Matsuki, Masahiro Hayashida, Mingling Sun, Yukiharu Takeda, Yuji Saitoh, Subhankar Bedanta, Akio Kimura, and Koki Takanashi

Phys. Rev. Materials 6, 044405 (2022) - Published 12 April, 2022

Crystal-field states and defect levels in candidate quantum spin ice Ce2Hf2O7

Victor Porée, Elsa Lhotel, Sylvain Petit, Aleksandra Krajewska, Pascal Puphal, Adam H. Clark, Vladimir Pomjakushin, Helen C. Walker, Nicolas Gauthier, Dariusz J. Gawryluk, and Romain Sibille

Phys. Rev. Materials 6, 044406 (2022) - Published 13 April, 2022

Interplay of itinerant magnetism and spin-glass behavior in FexCr1x

Georg Benka, Andreas Bauer, Philipp Schmakat, Steffen Säubert, Marc Seifert, Pau Jorba, and Christian Pfleiderer

Phys. Rev. Materials 6, 044407 (2022) - Published 18 April, 2022

Magnetic phase transition induced ferroelectric polarization in BaFeF4 with room-temperature weak ferromagnetism

Fan Zhang, Yongsen Tang, Ranran Li, Tianyu Liu, Dingshi Xu, Yinzhu Chen, Ben Niu, Shijun Yuan, Sai Qin, Zhibo Yan, Jun Du, Di Wu, Qi Li, Shuai Dong, and Qingyu Xu

Phys. Rev. Materials 6, 044408 (2022) - Published 20 April, 2022

Spin-lattice-charge coupling in quasi-one-dimensional spin-chain NiTe2O5

Ajay Tiwari, D. Chandrasekhar Kakarla, G. Macam, C. H. Hsu, F. C. Chuang, H. C. Wu, T. W. Kuo, Arkadeb Pal, H. Chou, D. P. Gulo, H. L. Liu, Y. C. Chuang, Y. C. Lai, C. A. Lee, Mitch M. C. Chou, and H. D. Yang

Phys. Rev. Materials 6, 044409 (2022) - Published 21 April, 2022

Magnetism on the stretched diamond lattice in lanthanide orthotantalates

Nicola D. Kelly, Lei Yuan, Rosalyn L. Pearson, Emmanuelle Suard, Inés Puente Orench, and Siân E. Dutton

Phys. Rev. Materials 6, 044410 (2022) - Published 25 April, 2022

Atomic layer deposition of yttrium iron garnet thin films

M. Lammel, D. Scheffler, D. Pohl, P. Swekis, S. Reitzig, S. Piontek, H. Reichlova, R. Schlitz, K. Geishendorf, L. Siegl, B. Rellinghaus, L. M. Eng, K. Nielsch, S. T. B. Goennenwein, and A. Thomas

Phys. Rev. Materials 6, 044411 (2022) - Published 25 April, 2022

Phase variation of ferroelectric Li2Sr1xCax(Nb1xTax)2O7 by selective reinforcement in the (Nb,Ta)-O covalent bonds

Akitoshi Nakano, Hirokazu Shirakuni, Takayuki Nagai, Yasuhide Mochizuki, Fumiyasu Oba, Hiroko Yokota, Shogo Kawaguchi, Ichiro Terasaki, and Hiroki Taniguchi

Phys. Rev. Materials 6, 044412 (2022) - Published 25 April, 2022

Origins of magnetic memory and strong exchange bias bordering magnetic compensation in mixed-lanthanide systems

Tyler J. Del Rose, Yaroslav Mudryk, Daniel Haskel, Arjun K. Pathak, and Vitalij K. Pecharsky

Phys. Rev. Materials 6, 044413 (2022) - Published 28 April, 2022

Seemingly inconsequential chemical substitutions make control and manipulation of interactions between heavy and light lanthanides and, therefore, informed design of novel materials and unique magnetic functionalities possible.The antiparallel alignment between the magnetic moments of crystallographically indistinguishable Pr and Gd in the Pr1xGdxScGe system, directly probed with x-ray magnetic circular dichroism, results in magnetic compensation, unusual magnetic memory, and, when coupled with minor perturbations in the otherwise uniform lanthanide distribution, large exchange bias. Similar phenomena are predicted in other mixed-lanthanide systems where the localized magnetic moments of heavy and light lanthanides nearly cancel one another out at specific compositions.

Magnetic order and spin liquid behavior in [Mo3]11+ molecular magnets

Q. Chen, R. Sinclair, A. Akbari-Sharbaf, Q. Huang, Z. Dun, E. S. Choi, M. Mourigal, A. Verrier, R. Rouane, X. Bazier-Matte, J. A. Quilliam, A. A. Aczel, and H. D. Zhou

Phys. Rev. Materials 6, 044414 (2022) - Published 28 April, 2022

Molecular magnets with one unpaired electron per molecule offer promise in the ongoing search for exotic states of matter, including quantum spin liquids. Here, the authors investigate a series of molecular magnets based on Mo trimer building blocks with one unpaired electron each and find that the magnetic ground states are very sensitive to small changes in the breathing parameter—the ratio between first and second nearest neighbor bond lengths in the breathing kagome lattice that they form. When this parameter is sufficiently close to 1, these materials show an absence of magnetic order and other hallmarks of quantum spin liquid behavior, which may be correlated with plaquette charge ordering.

Semiconducting materials

Rare-earth defects in GaN: A systematic investigation of the lanthanide series

Khang Hoang

Phys. Rev. Materials 6, 044601 (2022) - Published 15 April, 2022

Vertical hole transport through unipolar InGaN quantum wells and double heterostructures

K. S. Qwah, M. Monavarian, W. Y. Ho, Y.-R. Wu, and J. S. Speck

Phys. Rev. Materials 6, 044602 (2022) - Published 19 April, 2022

General relationship between the band-gap energy and iodine-oxygen bond distance in metal iodates

Akun Liang, Robin Turnbull, Placida Rodríguez-Hernandez, Alfonso Muñoz, M. Jasmin, Lan-Ting Shi, and Daniel Errandonea

Phys. Rev. Materials 6, 044603 (2022) - Published 28 April, 2022

Superconducting materials

Role of carbon in modifying the properties of superconducting hydrogen sulfide

Yuki Sakai, James R. Chelikowsky, and Marvin L. Cohen

Phys. Rev. Materials 6, 044801 (2022) - Published 4 April, 2022

Concomitant appearance of conductivity and superconductivity in (111) LaAlO3/SrTiO3 interface with metal capping

R. S. Bisht, M. Mograbi, P. K. Rout, G. Tuvia, Y. Dagan, Hyeok Yoon, A. G. Swartz, H. Y. Hwang, L. L. Li, and R. Pentcheva

Phys. Rev. Materials 6, 044802 (2022) - Published 11 April, 2022

Ce site dilution effects in the antiferromagnetic heavy fermion CeIn3

Soonbeom Seo, In Cheol Kim, Han-oh Lee, Tomasz Klimczuk, Chan-Koo Park, and Tuson Park

Phys. Rev. Materials 6, 044803 (2022) - Published 14 April, 2022

Superconducting dome and pseudogap endpoint in Bi2201

M. Berben, S. Smit, C. Duffy, Y.-T. Hsu, L. Bawden, F. Heringa, F. Gerritsen, S. Cassanelli, X. Feng, S. Bron, E. van Heumen, Y. Huang, F. Bertran, T. K. Kim, C. Cacho, A. Carrington, M. S. Golden, and N. E. Hussey

Phys. Rev. Materials 6, 044804 (2022) - Published 20 April, 2022

First-principles study on the superconductivity of doped zirconium diborides

Sanjay Nayak, Chandan K. Singh, Martin Dahlqvist, Johanna Rosen, Per Eklund, and Jens Birch

Phys. Rev. Materials 6, 044805 (2022) - Published 22 April, 2022

Two-dimensional superconductivity in a bulk superlattice van der Waals material Ba6Nb11Se28

Ke Ma, Shifeng Jin, Fanqi Meng, Qinghua Zhang, Ruijin Sun, Jun Deng, Long Chen, Lin Gu, Gang Li, and Zhihua Zhang

Phys. Rev. Materials 6, 044806 (2022) - Published 22 April, 2022

Geometric effects in the infinite-layer nickelates

F. Bernardini, A. Bosin, and A. Cano

Phys. Rev. Materials 6, 044807 (2022) - Published 28 April, 2022

Other electronic materials

Ferrielectric-paraelectric phase transitions in layered CuInP2S6 and CuInP2S6In4/3P2S6 heterostructures: A Raman spectroscopy and x-ray diffraction study

Rahul Rao, Ryan Selhorst, Benjamin S. Conner, and Michael A. Susner

Phys. Rev. Materials 6, 045001 (2022) - Published 5 April, 2022

Mesoscopic finite-size effects of unconventional electron transport in PdCoO2

Georgios Varnavides, Yaxian Wang, Philip J. W. Moll, Polina Anikeeva, and Prineha Narang

Phys. Rev. Materials 6, 045002 (2022) - Published 8 April, 2022

Physical properties and electronic structure of single-crystal KCo2As2

D. J. Campbell, B. Wilfong, M. P. Zic, G. Levy, M. X. Na, T. M. Pedersen, S. Gorovikov, P. Y. Zavalij, S. Zhdanovich, A. Damascelli, E. E. Rodriguez, and J. Paglione

Phys. Rev. Materials 6, 045003 (2022) - Published 11 April, 2022

Unconventional spin Hall effects in nonmagnetic solids

Arunesh Roy, Marcos H. D. Guimarães, and Jagoda Sławińska

Phys. Rev. Materials 6, 045004 (2022) - Published 13 April, 2022

Ab initio calculations for void swelling bias in α- and δ-plutonium

Babak Sadigh, Per Söderlind, Nir Goldman, and Michael P. Surh

Phys. Rev. Materials 6, 045005 (2022) - Published 22 April, 2022

Metamaterials, optical, photonic, and plasmonic materials

Probing the role of grain boundaries in single Cu nanoparticle oxidation by in situ plasmonic scattering

Sara Nilsson, Alvaro Posada-Borbón, Mario Zapata-Herrera, Alice Bastos da Silva Fanta, David Albinsson, Joachim Fritzsche, Vyacheslav M. Silkin, Javier Aizpurua, Henrik Grönbeck, Ruben Esteban, and Christoph Langhammer

Phys. Rev. Materials 6, 045201 (2022) - Published 15 April, 2022

Absorbance enhancement of monolayer MoS2 in a perfect absorbing system

Xia Zhang, Julia Lawless, Jing Li, John F. Donegan, A. Louise Bradley, Lisanne Peters, and Niall McEvoy

Phys. Rev. Materials 6, 045202 (2022) - Published 29 April, 2022

Absorbance of monolayer MoS2 is weak due to its atomic thickness. This poses an obstacle for its applications. The authors reveal numerically and experimentally that the resonance of dielectric Si nanodisks can enhance the absorbance and emission of monolayer MoS2. Taking into account of both the absorbance and quantum efficiency modifications by the dielectric disk resonators, their model successfully explains the observed emission enhancement under normal light incidence. An underlying gold mirror further strengthens the absorbance of monolayer MoS2. A perfectly absorbing structure is proposed, with 53% of the total incident power absorbed by the MoS2 monolayer.

Materials for energy harvesting, storage, and generation

Influence of the A-site cation on hysteresis and ion migration in lead-free perovskite single crystals

Naveen Kumar Tailor, Apurba Mahapatra, Abul Kalam, Manoj Pandey, Pankaj Yadav, and Soumitra Satapathi

Phys. Rev. Materials 6, 045401 (2022) - Published 4 April, 2022

Giant anomalous Hall and anomalous Nernst conductivities in antiperovskites and their tunability via magnetic fields

Harish K. Singh, Ilias Samathrakis, Chen Shen, and Hongbin Zhang

Phys. Rev. Materials 6, 045402 (2022) - Published 7 April, 2022

First-principles simulations to understand the structural and electrolyte properties of idealized Li7.5B10S18X1.5 (X=Cl, Br, I)

Yan Li and N. A. W. Holzwarth

Phys. Rev. Materials 6, 045403 (2022) - Published 21 April, 2022

Thermal conductivity of rare-earth titanate pyrochlores

Makoto Tachibana, Ahmad Rifqi Muchtar, and Takao Mori

Phys. Rev. Materials 6, 045405 (2022) - Published 26 April, 2022

Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation

Kartik Sau and Tamio Ikeshoji

Phys. Rev. Materials 6, 045406 (2022) - Published 29 April, 2022

Soft, molecular, and amorphous materials

Early stage growth of amorphous thin film: Average kinetics, nanoscale dynamics, and pressure dependence

Chenyu Wang, Karl F. Ludwig, Jr., Christa Wagenbach, Meliha G. Rainville, Suresh Narayanan, Hua Zhou, Jeffrey G. Ulbrandt, and Randall L. Headrick

Phys. Rev. Materials 6, 045601 (2022) - Published 8 April, 2022

Low-energy irradiation induced giant quasilinear superelasticity over wide temperature range in NiTi shape memory alloys

Chuanxin Liang, Wenbo Liu, Hengfeng Gong, and Dong Wang

Phys. Rev. Materials 6, 045602 (2022) - Published 14 April, 2022

Fingerprinting soft material nanostructure response to complex flow histories

Patrick T. Corona, Barbara Berke, Manuel Guizar-Sicairos, L. Gary Leal, Marianne Liebi, and Matthew E. Helgeson

Phys. Rev. Materials 6, 045603 (2022) - Published 25 April, 2022

Structural tunability and origin of two-level systems in amorphous silicon

H. C. Jacks, M. Molina-Ruiz, M. H. Weber, J. J. Maldonis, P. M. Voyles, M. R. Abernathy, T. H. Metcalf, X. Liu, and F. Hellman

Phys. Rev. Materials 6, 045604 (2022) - Published 25 April, 2022

Materials for catalysis and electrochemistry

Computational evaluation of ScB and TiB MBenes as promising anode materials for high-performance metal-ion batteries

Yameng Li, Tao Zhao, Lei Li, Rao Huang, and Yuhua Wen

Phys. Rev. Materials 6, 045801 (2022) - Published 26 April, 2022

Nanomaterials

Strain-engineering of magnetic anisotropy in CoxNi1xSrTiO3/SrTiO3(001) vertically assembled nanocomposites

Xiaorong Weng, Marcel Hennes, Amélie Juhin, Philippe Sainctavit, Benoit Gobaut, Edwige Otero, Fadi Choueikani, Philippe Ohresser, Thomas Tran, David Hrabovsky, Dominique Demaille, Yunlin Zheng, and Franck Vidal

Phys. Rev. Materials 6, 046001 (2022) - Published 4 April, 2022

Superconducting proximity effect in (7×7)R19.1 Ni nanoislands on Pb(111)

Yen-Hui Lin, Sukhito Teh, Ta-Yu Yeh, Chin-Hsuan Chen, Deng-Sung Lin, Horng-Tay Jeng, and Pin-Jui Hsu

Phys. Rev. Materials 6, 046002 (2022) - Published 19 April, 2022

Materials for Quantum Technologies

Diluting a triangular-lattice spin liquid: Synthesis and characterization of NaYb1xLuxS2 single crystals

Ellen Häußler, Jörg Sichelschmidt, Michael Baenitz, Eric C. Andrade, Matthias Vojta, and Thomas Doert

Phys. Rev. Materials 6, 046201 (2022) - Published 20 April, 2022

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