Browse Issues:

HIGHLIGHTED ARTICLES

Chemical migration and dipole formation at van der Waals interfaces between magnetic transition metal chalcogenides and topological insulators

Brenton A. Noesges, Tiancong Zhu, Jacob J. Repicky, Sisheng Yu, Fengyuan Yang, Jay A. Gupta, Roland K. Kawakami, and Leonard J. Brillson

Phys. Rev. Materials 4, 054001 (2020) - Published 8 May, 2020

Interfaces between topological insulators (TIs) and magnetic materials, including 2D van der Waals magnets, are currently generating enormous interest, due to phenomena such as the quantum anomalous Hall effect. Many of the magnets employed contain reactive and diffusive elements such as Mn, however, raising serious materials challenges. This work explores the interface between Bi2Se3 and Mn and MnSe, revealing chemical and electronic changes at the interface depending on how Mn is deposited. Mn deposited without excess selenium shows Se out-diffusion from Bi2Se3 to the Mn. Supplying excess Se alongside Mn prevents this Se out-diffusion, but the interface becomes affected by a negative surface dipole. This dipole forms due to preferential creation of α-MnSe(111) over the 1T-MnSe2 phase. This study shows that chemical diffusion and dipole formation are important for Mn-Bi2Se3 and MnSe2x-Bi2Se3 interfaces and must generally be considered at TI/Mn chalcogenide interfaces.

Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films

Matthew Brahlek, Alessandro R. Mazza, Krishna Chaitanya Pitike, Elizabeth Skoropata, Jason Lapano, Gyula Eres, Valentino R. Cooper, and T. Zac Ward

Phys. Rev. Materials 4, 054407 (2020) - Published 12 May, 2020

The ability to host five or more cations on a sublattice within a single crystal oxide offers new opportunities to design materials with tailored bonding environments and functional properties. La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3, which straddles the phase-boundary between orthorhombic and rhombohedral, is expected to exhibit a tremendous level of local distortion. Despite this, La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 is found to exhibit a surprisingly well-ordered lattice, which homogeneously favors the orthorhombic phase. The observation of long-range order that emerges out of a configurationally complex local bonding environment suggests unforeseen cooperative effects at play in entropy stabilized materials.

Correlating magnetic structure and magnetotransport in semimetal thin films of Eu1xSmxTiO3

Zach Porter, Ryan F. Need, Kaveh Ahadi, Yang Zhao, Zhijun Xu, Brian J. Kirby, Jeffrey W. Lynn, Susanne Stemmer, and Stephen D. Wilson

Phys. Rev. Materials 4, 054411 (2020) - Published 15 May, 2020

In magnetic Weyl semimetals, anomalous magnetotransport phenomena arise as the result of broken time reversal symmetry and a particular type of topologically nontrivial band structure. Here, the authors report neutron scattering studies of one such magnetic Weyl semimetal candidate material, Eu1xSmxTiO3. The formation and character of magnetic order are tracked under applied magnetic field as a means of understanding the unusual magnetoresistance in this compound. Direct correlations between a field-driven spin-flop transition and depth-dependent magnetism are discussed as the origins of the previously reported anisotropic magnetoresistance and topological Hall effect for this material.

In situ TEM observation of nanodomain mechanics in barium titanate under external loads

Takashi Sumigawa, Ken Hikasa, Akihisa Kusunose, Hiroki Unno, Kairi Masuda, Takahiro Shimada, and Takayuki Kitamura

Phys. Rev. Materials 4, 054415 (2020) - Published 19 May, 2020

The difficulty in nanomechanical testing has hindered real-time in-situ observation of stress-induced domain wall motions in ferroelectrics. By fabricating rationally designed specimens, the authors conducted controlled nanoscale tensile and bending tests, and showed real-time domain wall motions in ferroelectrics. They directly imaged domain wall motions in transmission electron microscope and find the mechanical criterion that governs the behavior of domain walls. The paper provides information on how to control domain wall dynamics from an engineering standpoint.

Anisometric mesoscale nuclear and magnetic texture in sintered Nd-Fe-B magnets

Ivan Titov, Dirk Honecker, Denis Mettus, Artem Feoktystov, Joachim Kohlbrecher, Pavel Strunz, and Andreas Michels

Phys. Rev. Materials 4, 054419 (2020) - Published 29 May, 2020

Nd-Fe-B magnets are an important class of functional materials which find widespread technological application. Neutron scattering experiments suggest the presence of an anisometric mesoscale structure in textured Nd-Fe-B magnets. Comparison of the neutron data to a microstructural model based on the superquadric form factor allows the estimation of the shape and of lower bounds for the size of the structure, the origin of which remains unknown. It is a challenge for future research to find out whether the anisotropic scattering pattern is due to some arrangement of preferentially oriented particles or due to larger-scale structural or compositional inhomogeneities.

Monoclinic semimetal IrSi synthesized under high pressure above 25 GPa: Crystal structure, electronic, and magnetic properties

Y. Fujishiro, N. Kanazawa, T. Shinmei, M. Nishi, T. Nakajima, T. Arima, D. Hashizume, M. S. Bahramy, T. Irifune, and Y. Tokura

Phys. Rev. Materials 4, 055002 (2020) - Published 15 May, 2020

Transition metal monosilicides exhibit diverse physical properties depending on their crystal structures. Regarding IrSi, only the MnP-type orthorhombic form has been known so far. In this paper, the authors report a successful synthesis of a monoclinic phase through high-pressure high-temperature treatment above 25 GPa, while the theoretically predicted B20-type cubic structure has not been identified up to 48 GPa. Magneto-transport measurements reveal a semimetallic nature of the monoclinic form with a low carrier density of ~1019 /cm3. Combined with large Rashba spin splitting of surface electronic bands, monoclinic IrSi may offer a potential material platform for versatile spintronic applications in the two-dimensional limit.

Ionic liquid dynamics in nanoporous carbon: A pore-size- and temperature-dependent neutron spectroscopy study on supercapacitor materials

Mark Busch, Tommy Hofmann, Bernhard Frick, Jan P. Embs, Boris Dyatkin, and Patrick Huber

Phys. Rev. Materials 4, 055401 (2020) - Published 27 May, 2020

Ionic liquids imbibed in nanoporous carbons are promising hybrid materials for electrochemical energy storage, conversion and harvesting. These functionalities crucially depend on the ionic mobility in the pore space. The authors demonstrate that quasielastic neutron scattering, specifically the so-called fixed energy window experimental technique, is particularly suitable for a fast access of the confined ionic liquid’s dynamic landscape as a function of pore-size and temperature. Compared to the bulk they find reduced self-diffusion mobilities. However, despite this slowing-down, the temperature range of the liquid state upon nanoconfinement is remarkably extended to much lower temperatures, which is beneficial for potential technical applications of such liquid-infused solids.

Understanding the molecular origin of shear thinning in associative polymers through quantification of bond dissociation under shear

Irina Mahmad Rasid, Jorge Ramirez, Bradley D. Olsen, and Niels Holten-Andersen

Phys. Rev. Materials 4, 055602 (2020) - Published 11 May, 2020

Transient network theory is the state of the art for understanding the mechanical response of associative networks. However, the predictions of the models are difficult to verify in the absence of direct observations of the bond states. This manuscript introduces a method to quantitatively measure force-induced bond dissociation in associative networks through the design of an opto-mechanically coupled model polymer system and a rheo-fluorescence set-up. The findings show that shear thinning in the model associative polymers cannot be explained by classical theories, and likely involves alternative modes as suggested by newer models.

RAPID COMMUNICATIONS

Crystal growth, crystallization, and kinetics

Preparation of SrTiO3 bicrystal substrates with atomic-level controlled boundaries for Josephson junction fabrication

Cui Ding, Guanming Gong, Chong Liu, Haohao Yang, Wenfeng Dong, Zhiyu Zhang, Yuanzhao Li, Lili Wang, and Qi-Kun Xue

Phys. Rev. Materials 4, 050401(R) (2020) - Published 4 May, 2020

Magnetic, ferroelectric, and multiferroic materials

Pressure tuning of the anomalous Hall effect in the chiral antiferromagnet Mn3Ge

R. D. dos Reis, M. Ghorbani Zavareh, M. O. Ajeesh, L. O. Kutelak, A. S. Sukhanov, Sanjay Singh, J. Noky, Y. Sun, J. E. Fischer, K. Manna, C. Felser, and M. Nicklas

Phys. Rev. Materials 4, 051401(R) (2020) - Published 7 May, 2020

Stoichiometry and defect superstructures in epitaxial FeSe films on SrTiO3

Xue-Qing Yu, Ming-Qiang Ren, Yi-Min Zhang, Jia-Qi Fan, Sha Han, Can-Li Song, Xu-Cun Ma, and Qi-Kun Xue

Phys. Rev. Materials 4, 051402(R) (2020) - Published 29 May, 2020

Semiconducting materials

Lattice mode symmetry analysis of the orthorhombic phase of methylammonium lead iodide using polarized Raman

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

Phys. Rev. Materials 4, 051601(R) (2020) - Published 4 May, 2020

ARTICLES

Crystal growth, crystallization, and kinetics

Zinc-blende group III-V/group IV epitaxy: Importance of the miscut

C. Cornet, S. Charbonnier, I. Lucci, L. Chen, A. Létoublon, A. Alvarez, K. Tavernier, T. Rohel, R. Bernard, J.-B. Rodriguez, L. Cerutti, E. Tournié, Y. Léger, M. Bahri, G. Patriarche, L. Largeau, A. Ponchet, P. Turban, and N. Bertru

Phys. Rev. Materials 4, 053401 (2020) - Published 22 May, 2020

Structural and mechanical properties

Ab initio piezoelectric properties of wurtzite ZnO-based alloys: Impact of the c/a cell ratio

A. Py-Renaudie, P. Daoust, M. Côté, P. Desjardins, and R. A. Masut

Phys. Rev. Materials 4, 053601 (2020) - Published 1 May, 2020

Dark defect charge dynamics in bulk chemical-vapor-deposition-grown diamonds probed via nitrogen vacancy centers

A. Lozovoi, D. Daw, H. Jayakumar, and C. A. Meriles

Phys. Rev. Materials 4, 053602 (2020) - Published 12 May, 2020

Grain boundary energy effect on grain boundary segregation in an equiatomic high-entropy alloy

Linlin Li, Reza Darvishi Kamachali, Zhiming Li, and Zhefeng Zhang

Phys. Rev. Materials 4, 053603 (2020) - Published 29 May, 2020

Development of new methods for materials

Atomistic simulations of the thermal conductivity of liquids

Marcello Puligheddu and Giulia Galli

Phys. Rev. Materials 4, 053801 (2020) - Published 11 May, 2020

Chemical and steric effects in simulating noncontact atomic force microscopy images of organic molecules on a Cu (111) substrate

Dingxin Fan, Yuki Sakai, and James R. Chelikowsky

Phys. Rev. Materials 4, 053802 (2020) - Published 27 May, 2020

Two-dimensional materials

Chemical migration and dipole formation at van der Waals interfaces between magnetic transition metal chalcogenides and topological insulators

Brenton A. Noesges, Tiancong Zhu, Jacob J. Repicky, Sisheng Yu, Fengyuan Yang, Jay A. Gupta, Roland K. Kawakami, and Leonard J. Brillson

Phys. Rev. Materials 4, 054001 (2020) - Published 8 May, 2020

Interfaces between topological insulators (TIs) and magnetic materials, including 2D van der Waals magnets, are currently generating enormous interest, due to phenomena such as the quantum anomalous Hall effect. Many of the magnets employed contain reactive and diffusive elements such as Mn, however, raising serious materials challenges. This work explores the interface between Bi2Se3 and Mn and MnSe, revealing chemical and electronic changes at the interface depending on how Mn is deposited. Mn deposited without excess selenium shows Se out-diffusion from Bi2Se3 to the Mn. Supplying excess Se alongside Mn prevents this Se out-diffusion, but the interface becomes affected by a negative surface dipole. This dipole forms due to preferential creation of α-MnSe(111) over the 1T-MnSe2 phase. This study shows that chemical diffusion and dipole formation are important for Mn-Bi2Se3 and MnSe2x-Bi2Se3 interfaces and must generally be considered at TI/Mn chalcogenide interfaces.

Reduction of thermal conductivity in ferroelectric SrTiO3 thin films

Alexandros Sarantopoulos, Dipanjan Saha, Wee-Liat Ong, César Magén, Jonathan A. Malen, and Francisco Rivadulla

Phys. Rev. Materials 4, 054002 (2020) - Published 14 May, 2020

MXenes atomic layer stacking phase transitions and their chemical activity consequences

José D. Gouveia, Francesc Viñes, Francesc Illas, and José R. B. Gomes

Phys. Rev. Materials 4, 054003 (2020) - Published 14 May, 2020

Native point defects in mono and bilayer phosphorene

Sudipta Kundu, Mit H. Naik, and Manish Jain

Phys. Rev. Materials 4, 054004 (2020) - Published 29 May, 2020

Topological and Dirac materials

Termination-dependent topological surface states in nodal-loop semimetal HfP2

Christopher Sims, M. Mofazzel Hosen, Hugo Aramberri, Cheng-Yi Huang, Gyanendra Dhakal, Klauss Dimitri, Firoza Kabir, Sabin Regmi, Xiaoting Zhou, Tay-Rong Chang, Hsin Lin, Dariusz Kaczorowski, Nicholas Kioussis, and Madhab Neupane

Phys. Rev. Materials 4, 054201 (2020) - Published 4 May, 2020

A-type antiferromagnetic order in MnBi4Te7 and MnBi6Te10 single crystals

J.-Q. Yan, Y. H. Liu, D. S. Parker, Y. Wu, A. A. Aczel, M. Matsuda, M. A. McGuire, and B. C. Sales

Phys. Rev. Materials 4, 054202 (2020) - Published 14 May, 2020

Magnetic, ferroelectric, and multiferroic materials

Validity of magnetotransport detection of skyrmions in epitaxial SrRuO3 heterostructures

Lena Wysocki, Lin Yang, Felix Gunkel, Regina Dittmann, Paul H. M. van Loosdrecht, and Ionela Lindfors-Vrejoiu

Phys. Rev. Materials 4, 054402 (2020) - Published 4 May, 2020

Realizing large out-of-plane magnetic anisotropy in L10-FeNi films grown by nitrogen-surfactant epitaxy on Cu(001)

Kaishu Kawaguchi, Toshio Miyamachi, Takushi Iimori, Yuki Takahashi, Takuma Hattori, Toshihiko Yokoyama, Masato Kotsugi, and Fumio Komori

Phys. Rev. Materials 4, 054403 (2020) - Published 6 May, 2020

Grain boundary segregation, phase formation, and their influence on the coercivity of rapidly solidified SmFe11Ti hard magnetic alloys

Dhanalakshmi Palanisamy, Semih Ener, Fernando Maccari, Lukas Schäfer, Konstantin P. Skokov, Oliver Gutfleisch, Dierk Raabe, and Baptiste Gault

Phys. Rev. Materials 4, 054404 (2020) - Published 8 May, 2020

Contrasting ferromagnetism in pyrite FeS2 induced by chemical doping versus electrostatic gating

Ezra Day-Roberts, Turan Birol, and Rafael M. Fernandes

Phys. Rev. Materials 4, 054405 (2020) - Published 8 May, 2020

Absence of long-range order in an XY pyrochlore antiferromagnet Er2AlSbO7

H. L. Che, Z. Y. Zhao, X. Rao, L. G. Chu, N. Li, W. J. Chu, P. Gao, X. Y. Yue, Y. Zhou, Q. J. Li, Q. Huang, E. S. Choi, Y. Y. Han, Z. Z. He, H. D. Zhou, X. Zhao, and X. F. Sun

Phys. Rev. Materials 4, 054406 (2020) - Published 11 May, 2020

Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films

Matthew Brahlek, Alessandro R. Mazza, Krishna Chaitanya Pitike, Elizabeth Skoropata, Jason Lapano, Gyula Eres, Valentino R. Cooper, and T. Zac Ward

Phys. Rev. Materials 4, 054407 (2020) - Published 12 May, 2020

The ability to host five or more cations on a sublattice within a single crystal oxide offers new opportunities to design materials with tailored bonding environments and functional properties. La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3, which straddles the phase-boundary between orthorhombic and rhombohedral, is expected to exhibit a tremendous level of local distortion. Despite this, La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 is found to exhibit a surprisingly well-ordered lattice, which homogeneously favors the orthorhombic phase. The observation of long-range order that emerges out of a configurationally complex local bonding environment suggests unforeseen cooperative effects at play in entropy stabilized materials.

Charge-transfer-induced interfacial ferromagnetism in La0.7Sr0.3MnO3/NdNiO3

K. Chen, C. Luo, B. B. Chen, R. M. Abrudan, G. Koster, S. K. Mishra, and F. Radu

Phys. Rev. Materials 4, 054408 (2020) - Published 12 May, 2020

Crystal-field approach to rare-earth higher borides: Dimerization, thermal, and magnetic properties of RB50 (R=Tb,Dy,Ho,Er,Tm)

B. Z. Malkin, S. L. Bud'ko, and V. V. Novikov

Phys. Rev. Materials 4, 054409 (2020) - Published 14 May, 2020

Magnetic properties and electronic origin of the interface between dilute magnetic semiconductors with orthogonal magnetic anisotropy

Ryan F. Need, Seul-Ki Bac, Xinyu Liu, Sanghoon Lee, Brian J. Kirby, Margaret Dobrowolska, Jacek Kossut, and Jacek K. Furdyna

Phys. Rev. Materials 4, 054410 (2020) - Published 15 May, 2020

Correlating magnetic structure and magnetotransport in semimetal thin films of Eu1xSmxTiO3

Zach Porter, Ryan F. Need, Kaveh Ahadi, Yang Zhao, Zhijun Xu, Brian J. Kirby, Jeffrey W. Lynn, Susanne Stemmer, and Stephen D. Wilson

Phys. Rev. Materials 4, 054411 (2020) - Published 15 May, 2020

In magnetic Weyl semimetals, anomalous magnetotransport phenomena arise as the result of broken time reversal symmetry and a particular type of topologically nontrivial band structure. Here, the authors report neutron scattering studies of one such magnetic Weyl semimetal candidate material, Eu1xSmxTiO3. The formation and character of magnetic order are tracked under applied magnetic field as a means of understanding the unusual magnetoresistance in this compound. Direct correlations between a field-driven spin-flop transition and depth-dependent magnetism are discussed as the origins of the previously reported anisotropic magnetoresistance and topological Hall effect for this material.

Structural and magnetic characterization of the elusive Jahn-Teller active NaCrF3

Fabian L. M. Bernal, Jonas Sottmann, David S. Wragg, Helmer Fjellvåg, Øystein S. Fjellvåg, Christina Drathen, Wojciech A. Sławiński, and Ole Martin Løvvik

Phys. Rev. Materials 4, 054412 (2020) - Published 15 May, 2020

Complex magnetic properties in the mixed 4f5d double perovskite iridates X2ZnIrO6(X=Nd,Sm,Eu,Gd)

M. Vogl, R. Morrow, A. A. Aczel, R. Beltran Rodriguez, A. U. B. Wolter, S. Wurmehl, S. Aswartham, and B. Büchner

Phys. Rev. Materials 4, 054413 (2020) - Published 18 May, 2020

Two-channel anomalous Hall effect in SrRuO3

Graham Kimbell, Paul M. Sass, Bart Woltjes, Eun Kyo Ko, Tae Won Noh, Weida Wu, and Jason W. A. Robinson

Phys. Rev. Materials 4, 054414 (2020) - Published 18 May, 2020

In situ TEM observation of nanodomain mechanics in barium titanate under external loads

Takashi Sumigawa, Ken Hikasa, Akihisa Kusunose, Hiroki Unno, Kairi Masuda, Takahiro Shimada, and Takayuki Kitamura

Phys. Rev. Materials 4, 054415 (2020) - Published 19 May, 2020

The difficulty in nanomechanical testing has hindered real-time in-situ observation of stress-induced domain wall motions in ferroelectrics. By fabricating rationally designed specimens, the authors conducted controlled nanoscale tensile and bending tests, and showed real-time domain wall motions in ferroelectrics. They directly imaged domain wall motions in transmission electron microscope and find the mechanical criterion that governs the behavior of domain walls. The paper provides information on how to control domain wall dynamics from an engineering standpoint.

Canted antiferromagnetic order in the monoaxial chiral magnets V1/3TaS2 and V1/3NbS2

K. Lu, D. Sapkota, L. DeBeer-Schmitt, Y. Wu, H. B. Cao, N. Mannella, D. Mandrus, A. A. Aczel, and G. J. MacDougall

Phys. Rev. Materials 4, 054416 (2020) - Published 27 May, 2020

Magnetic behavior of Fe-doped zirconia studied by synchrotron radiation measurements and first-principles simulations

R. Ciprian, A. Lamperti, L. Capasso, F. Motti, E. Cianci, E. Weschke, P. Torelli, and A. Debernardi

Phys. Rev. Materials 4, 054417 (2020) - Published 27 May, 2020

Interplay between chemical order and magnetic properties in L10 FeNi (tetrataenite): A first-principles study

Ankit Izardar and Claude Ederer

Phys. Rev. Materials 4, 054418 (2020) - Published 29 May, 2020

Anisometric mesoscale nuclear and magnetic texture in sintered Nd-Fe-B magnets

Ivan Titov, Dirk Honecker, Denis Mettus, Artem Feoktystov, Joachim Kohlbrecher, Pavel Strunz, and Andreas Michels

Phys. Rev. Materials 4, 054419 (2020) - Published 29 May, 2020

Nd-Fe-B magnets are an important class of functional materials which find widespread technological application. Neutron scattering experiments suggest the presence of an anisometric mesoscale structure in textured Nd-Fe-B magnets. Comparison of the neutron data to a microstructural model based on the superquadric form factor allows the estimation of the shape and of lower bounds for the size of the structure, the origin of which remains unknown. It is a challenge for future research to find out whether the anisotropic scattering pattern is due to some arrangement of preferentially oriented particles or due to larger-scale structural or compositional inhomogeneities.

Semiconducting materials

Crystalline magnesium nitride (Mg3N2): From epitaxial growth to fundamental physical properties

P. John, H. Rotella, C. Deparis, G. Monge, F. Georgi, P. Vennéguès, M. Leroux, and J. Zuniga-Perez

Phys. Rev. Materials 4, 054601 (2020) - Published 11 May, 2020

Effect of Ag incorporation on structure and optoelectronic properties of (Ag1xCux)2ZnSnSe4 solid solutions

Galina Gurieva, José A. Márquez, Alexandra Franz, Charles J. Hages, Sergiu Levcenko, Thomas Unold, and Susan Schorr

Phys. Rev. Materials 4, 054602 (2020) - Published 20 May, 2020

Electronic structure of amorphous copper iodide: A p-type transparent semiconductor

Zhaofu Zhang, Yuzheng Guo, and John Robertson

Phys. Rev. Materials 4, 054603 (2020) - Published 26 May, 2020

Barriers to carrier transport in multiple quantum well nitride-based c-plane green light emitting diodes

Cheyenne Lynsky, Abdullah I. Alhassan, Guillaume Lheureux, Bastien Bonef, Steven P. DenBaars, Shuji Nakamura, Yuh-Renn Wu, Claude Weisbuch, and James S. Speck

Phys. Rev. Materials 4, 054604 (2020) - Published 26 May, 2020

Superconducting materials

Heavy boron doping in superconducting carbon materials

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

Phys. Rev. Materials 4, 054801 (2020) - Published 4 May, 2020

Crystal structure and distortion of superconducting CuxBi2Se3

Tobias Fröhlich, Zhiwei Wang, Mahasweta Bagchi, Anne Stunault, Yoichi Ando, and Markus Braden

Phys. Rev. Materials 4, 054802 (2020) - Published 5 May, 2020

Other electronic materials

Phase stabilities of MgCO3 and MgCO3-II studied by Raman spectroscopy, x-ray diffraction, and density functional theory calculations

Jannes Binck, Lkhamsuren Bayarjargal, Sergey S. Lobanov, Wolfgang Morgenroth, Rita Luchitskaia, Chris J. Pickard, Victor Milman, Keith Refson, Dominik B. Jochym, Peter Byrne, and Björn Winkler

Phys. Rev. Materials 4, 055001 (2020) - Published 4 May, 2020

Monoclinic semimetal IrSi synthesized under high pressure above 25 GPa: Crystal structure, electronic, and magnetic properties

Y. Fujishiro, N. Kanazawa, T. Shinmei, M. Nishi, T. Nakajima, T. Arima, D. Hashizume, M. S. Bahramy, T. Irifune, and Y. Tokura

Phys. Rev. Materials 4, 055002 (2020) - Published 15 May, 2020

Transition metal monosilicides exhibit diverse physical properties depending on their crystal structures. Regarding IrSi, only the MnP-type orthorhombic form has been known so far. In this paper, the authors report a successful synthesis of a monoclinic phase through high-pressure high-temperature treatment above 25 GPa, while the theoretically predicted B20-type cubic structure has not been identified up to 48 GPa. Magneto-transport measurements reveal a semimetallic nature of the monoclinic form with a low carrier density of ~1019 /cm3. Combined with large Rashba spin splitting of surface electronic bands, monoclinic IrSi may offer a potential material platform for versatile spintronic applications in the two-dimensional limit.

2×2R45 surface reconstruction and electronic structure of BaSnO3 film

Shoresh Soltani, Sungyun Hong, Bongju Kim, Donghan Kim, Jong Keun Jung, Byungmin Sohn, Tae Won Noh, Kookrin Char, and Changyoung Kim

Phys. Rev. Materials 4, 055003 (2020) - Published 15 May, 2020

Prediction of ternary alkaline-earth metal Sn(II) and Pb(II) chalcogenide semiconductors

Yuwei Li, Li Wang, Yuancun Qiao, Yanbiao Gan, and David J. Singh

Phys. Rev. Materials 4, 055004 (2020) - Published 26 May, 2020

Metamaterials, optical, photonic, and plasmonic materials

Combined first-principles and electromagnetic simulation study of n-type doped anatase TiO2 for the applications in infrared surface plasmon photonics

Thien Duc Ngo, Thang Duy Dao, Nguyen Thanh Cuong, Naoto Umezawa, and Tadaaki Nagao

Phys. Rev. Materials 4, 055201 (2020) - Published 7 May, 2020

Spectroscopic signatures of electron-phonon coupling in silicon-vacancy centers in diamond

Albert Liu and Steven T. Cundiff

Phys. Rev. Materials 4, 055202 (2020) - Published 11 May, 2020

Dielectric tensor, optical activity, and singular optic axes of KTP in the spectral range 0.5–8.4 eV

C. Sturm, V. Zviagin, and M. Grundmann

Phys. Rev. Materials 4, 055203 (2020) - Published 12 May, 2020

Materials for energy harvesting, storage, and generation

Ionic liquid dynamics in nanoporous carbon: A pore-size- and temperature-dependent neutron spectroscopy study on supercapacitor materials

Mark Busch, Tommy Hofmann, Bernhard Frick, Jan P. Embs, Boris Dyatkin, and Patrick Huber

Phys. Rev. Materials 4, 055401 (2020) - Published 27 May, 2020

Ionic liquids imbibed in nanoporous carbons are promising hybrid materials for electrochemical energy storage, conversion and harvesting. These functionalities crucially depend on the ionic mobility in the pore space. The authors demonstrate that quasielastic neutron scattering, specifically the so-called fixed energy window experimental technique, is particularly suitable for a fast access of the confined ionic liquid’s dynamic landscape as a function of pore-size and temperature. Compared to the bulk they find reduced self-diffusion mobilities. However, despite this slowing-down, the temperature range of the liquid state upon nanoconfinement is remarkably extended to much lower temperatures, which is beneficial for potential technical applications of such liquid-infused solids.

Soft, molecular, and amorphous materials

Different bonding type along each crystallographic axis: Computational study of poly(p-phenylene terephthalamide)

Jie Yu, Giacomo Fiorin, Haowei Peng, Michael L. Klein, and John P. Perdew

Phys. Rev. Materials 4, 055601 (2020) - Published 4 May, 2020

Understanding the molecular origin of shear thinning in associative polymers through quantification of bond dissociation under shear

Irina Mahmad Rasid, Jorge Ramirez, Bradley D. Olsen, and Niels Holten-Andersen

Phys. Rev. Materials 4, 055602 (2020) - Published 11 May, 2020

Transient network theory is the state of the art for understanding the mechanical response of associative networks. However, the predictions of the models are difficult to verify in the absence of direct observations of the bond states. This manuscript introduces a method to quantitatively measure force-induced bond dissociation in associative networks through the design of an opto-mechanically coupled model polymer system and a rheo-fluorescence set-up. The findings show that shear thinning in the model associative polymers cannot be explained by classical theories, and likely involves alternative modes as suggested by newer models.

Direct evidence of stress-induced chain proximity in a macromolecular complex

Steven van Kesteren, Tatiana Nikolaeva, Henk Van As, and Joshua A. Dijksman

Phys. Rev. Materials 4, 055603 (2020) - Published 26 May, 2020

Proton radiation-induced enhancement of the dark conductivity of composite amorphous/nanocrystalline silicon thin films

Z. Razieli, N. Bosch, L. T. Baby, L. Stolik, R. Yohay, R. Rusack, and J. Kakalios

Phys. Rev. Materials 4, 055604 (2020) - Published 26 May, 2020

Nanomaterials

Giant low-temperature anharmonicity in silicon nanocrystals

Shuonan Chen, Devin Coleman, Douglas L. Abernathy, Arnab Banerjee, Luke L. Daemen, Lorenzo Mangolini, and Chen W. Li

Phys. Rev. Materials 4, 056001 (2020) - Published 4 May, 2020

X-ray atomic mapping of quantum dots

Arka B. Dey, Milan K. Sanyal, Denis T. Keane, Gavin P. Campbell, Bo-Hong Liu, Ian Farrer, David A. Ritchie, and Michael J. Bedzyk

Phys. Rev. Materials 4, 056002 (2020) - Published 6 May, 2020

Analysis of nanometer-sized aligned conical pores using small-angle x-ray scattering

A. Hadley, C. Notthoff, P. Mota-Santiago, S. Dutt, S. Mudie, M. A. Carrillo-Solano, M. E. Toimil-Molares, C. Trautmann, and P. Kluth

Phys. Rev. Materials 4, 056003 (2020) - Published 8 May, 2020

Mechanisms of jump to contact and conductance plateau formation in copper atomic junctions in vacuum and aqueous environments

Alireza Saffarzadeh and George Kirczenow

Phys. Rev. Materials 4, 056004 (2020) - Published 13 May, 2020

Formation, electronic structure, and optical properties of self-assembled quantum-dot single-photon emitters in Ga(N,As,P) nanowires

M. Jansson, L. Francaviglia, R. La, C. W. Tu, W. M. Chen, and I. A. Buyanova

Phys. Rev. Materials 4, 056005 (2020) - Published 15 May, 2020

Bright trion emission from semiconductor nanoplatelets

Lintao Peng, Matthew Otten, Abhijit Hazarika, Igor Coropceanu, Moritz Cygorek, Gary P. Wiederrecht, Pawel Hawrylak, Dmitri V. Talapin, and Xuedan Ma

Phys. Rev. Materials 4, 056006 (2020) - Published 15 May, 2020

Phononic transport and simulations of annealing processes in nanometric complex structures

Alberto Sciuto, Ioannis Deretzis, Giuseppe Fisicaro, Salvatore Francesco Lombardo, Maria Grazia Grimaldi, Karim Huet, Benoit Curvers, Bobby Lespinasse, Armand Verstraete, and Antonino La Magna

Phys. Rev. Materials 4, 056007 (2020) - Published 22 May, 2020

Biomimetic hierarchical micro/nano texturing of TiAlV alloys by femtosecond laser processing for the control of cell adhesion and migration

M. Martínez-Calderon, R. J. Martín-Palma, A. Rodríguez, M. Gómez-Aranzadi, J. P. García-Ruiz, S. M. Olaizola, and M. Manso-Silván

Phys. Rev. Materials 4, 056008 (2020) - Published 29 May, 2020

ERRATA

Erratum: Exciton-polaron spectral structures in two-dimensional hybrid lead-halide perovskites [Phys. Rev. Materials 2, 064605 (2018)]

Stefanie Neutzner, Félix Thouin, Daniele Cortecchia, Annamaria Petrozza, Carlos Silva, and Ajay Ram Srimath Kandada

Phys. Rev. Materials 4, 059901 (2020) - Published 20 May, 2020

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