Volume 8, Issue 3

March 2024

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Chemomechanics in alloy phase stability

Sesha Sai Behara, John C. Thomas, Brian Puchala, and Anton Van der Ven

Phys. Rev. Materials 8, 033801 (2024) - Published 12 March, 2024

This work introduces a first-principles statistical mechanics method to calculate the free energies of crystalline alloys, including dependence on temperature, composition, and strain. The approach extends the alloy cluster expansion to include an explicit dependence on homogeneous strain in addition to site occupation variables that track chemical ordering. The method is applied to the Si-Ge binary alloy and is used to analyze phase stability under arbitrary epitaxial constraints. As a surrogate model, the new cluster expansion is a convenient compromise between the more restrictive configuration-only cluster expansions and machine-learned interatomic potentials, which require a substantially larger effort to train.

EDITORS' SUGGESTION

Nanoscale electronic inhomogeneities in $1 T {-TaS}_{2}$

B. Campbell, J. V. Riffle, A. de la Torre, Q. Wang, K. W. Plumb, and S. M. Hollen

Phys. Rev. Materials 8, 034002 (2024) - Published 6 March, 2024

In 1T-TaS2, native defects create electronic inhomogeneities spanning 5-10 nanometers that coexist with a well-formed commensurate charge density wave with a 1.3 nm period. Over these inhomogeneities, the band center shifts by up to 60meV and the gap varies by more than 100 meV. Surprisingly, the charge density wave order is unperturbed. These results reopen questions of how disorder affects charge density wave phases in correlated systems and emphasize the importance of real-space measurements in resolving the structural and electronic properties of quantum materials.

EDITORS' SUGGESTION

Disorder and diffuse scattering in single-chirality ( ${TaSe}_{4})_{2} I$ crystals

Jacob A. Christensen, Simon Bettler, Kejian Qu, Jeffrey Huang, Soyeun Kim, Yinchuan Lu, Chengxi Zhao, Jin Chen, Matthew J. Krogstad, Toby J. Woods, Fahad Mahmood, Pinshane Y. Huang, Peter Abbamonte, and Daniel P. Shoemaker

Phys. Rev. Materials 8, 034202 (2024) - Published 20 March, 2024

The chiral charge density wave material (TaSe $_{4}$ ) $_{2}$ I contains a half-filled Ta $d$ -orbital, which creates Weyl points in a metallic band structure. However, historical measurements show insulating electrical transport. The authors use single-crystal diffraction and transmission electron microscopy to show that large single crystals have pristine chirality: they can exhibit a single enantiomer over millimeters. They resolve the contradiction in transport by showing a consistent iodine deficiency of more than 10%. These vacancies produce structural modulations visible in diffuse scattering and represent a new competing interaction in a class of materials with fragile electronic states.

EDITORS' SUGGESTION

Models of polaron fluctuations in $LuF e_{2} O_{4}$

Kristoffer Andreas Holm Støckler, Nikolaj Roth, Anders Agentoft Feidenhans'l, Seiya Takahashi, Eiji Nishibori, and Bo Brummerstedt Iversen

Phys. Rev. Materials 8, 034409 (2024) - Published 29 March, 2024

Above its charge ordering temperature, LuFe2O4 becomes disordered with local order governed by polarons originating from the mixed valence Fe sublattice. The hidden order of the Fe valence is not easily probed by conventional scattering methods. However, the correlated ion displacements associated with the polaron fluctuations extracted by 3D-ΔPDF informed Monte Carlo modeling expose aspects of this hidden order hinting at a Jahn-Teller polaronic nature of the charge carriers.

EDITORS' SUGGESTION

Polar discontinuity governs surface segregation and interface termination: A case study of $LaIn O_{3} / BaSn O_{3}$

Martina Zupancic, Wahib Aggoune, Alexandre Gloter, Georg Hoffmann, Franz-Philipp Schmidt, Zbigniew Galazka, Daniel Pfützenreuter, Aysha A. Riaz, Christoph Schlueter, Houari Amari, Anna Regoutz, Jutta Schwarzkopf, Thomas Lunkenbein, Oliver Bierwagen, Claudia Draxl, and Martin Albrecht

Phys. Rev. Materials 8, 034602 (2024) - Published 29 March, 2024

Interfacial polar discontinuities play a crucial role in promoting unique two-dimensional electron gases in perovskite systems such as LaInO $_{3}$ /BaSnO $_{3}$ . This study sheds light on the intricate relationship between polar discontinuity compensation and surface segregation, pivotal factors in formation of interfaces. Transmission electron microscopy and density functional theory (DFT) confirm the surface of BaSnO $_{3}$ (001) are BaO terminated. In contrast, the LaInO $_{3}$ /BaSnO $_{3}$ interface is found to terminate with SnO2, accompanied by Ba surface segregation as confirmed by electron energy loss spectroscopy and x-ray photoelectron spectroscopy. DFT calculations highlight the significant influence of the polar discontinuity in driving Ba segregation. This study advances our understanding of oxide interfaces by highlighting the critical role of polar discontinuity compensation in shaping the structure of interfaces in perovskite systems.

EDITORS' SUGGESTION

Temperature-induced structural and electronic phase transitions in λ-phase $T i_{3} O_{5}$

K. Yoshimatsu, H. Nakao, and H. Kumigashira

Phys. Rev. Materials 8, 035002 (2024) - Published 13 March, 2024

Metastable λ-Ti $_{3}$ O $_{5}$ , which undergoes phase transition to other polymorphs by external stimuli such as light, pressure, and temperature, is a candidate material for optolectronic and heat-storage devices. Here, the authors investigate the changes in the electrical and structural properties of λ-Ti $_{3}$ O $_{5}$ with a single-crystalline thin film form across the temperature-induced phase transition. Resistivity and synchrotron X-ray diffraction measurements unveils a complex phase diagram divided into three temperature regions, which is composed of metal-insulator transition and second-order structural phase transition.

EDITORS' SUGGESTION

Predicting failure locations in model end-linked polymer networks

Han Zhang (张菡) and Robert A. Riggleman

Phys. Rev. Materials 8, 035604 (2024) - Published 27 March, 2024

Understanding the relationship between the macroscopic behaviors of polymer networks and their molecular structures is a challenging and long-standing problem in polymer physics and soft matter research. Combining molecular dynamics simulations and network analysis techniques, this study sheds light on the topological and geometric features governing the fracture process of model end-linked polymer networks. Geodesic edge betweenness centrality, local defect concentration and the orientation of network strands, extracted from the initial undeformed network conformations, are found to be served as effective predictors for identifying failure locations under uniaxial deformation. This work demonstrates the potential of a universal approach utilizing network analysis tools to address outstanding questions in soft matter society and to design the next generation of network materials with exceptional properties.

EDITORS' SUGGESTION

Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy

Christian Pederson, Rajiv Giridharagopal, Fang Zhao, Scott T. Dunham, Yevgeny Raitses, David S. Ginger, and Kai-Mei C. Fu

Phys. Rev. Materials 8, 036201 (2024) - Published 14 March, 2024

Precise control of diamond’s surface termination is crucial for electronic devices and the charge stability of shallow, implanted color centers for quantum devices, such as the nitrogen-vacancy (NV) and silicon-vacancy (SiV) center. Previously, such surface control relied on aggressive treatments, such as annealing, plasma exposure, or strong acids, but here the authors demonstrate a novel technique utilizing a laser under ambient conditions. This technique is demonstrated on NV and SiV centers, with optical spatial resolution and continuous optical feedback. They are able to image the change in the diamond’s work function through Kelvin probe force microscopy, and determine the mechanism as laser-assisted oxidation.

REVIEW ARTICLES

Metastable network phases from controlled self-assembly of high-χ block copolymers

Cheng-Yen Chang, Yun-Hao Chen, and Rong-Ming Ho

Phys. Rev. Materials 8, 030301 (2024) - Published 6 March, 2024

Various phases from the self-assembly of block copolymer (BCP) as the outcome of microphase separation thermodynamically have been studied for decades. This review proposed a facile approach for creating metastable network phases with triply periodic minimal surface (TPMS) by using selective solvent with controlled evaporation for casting. The combination of BCP/solvent equilibrium state and kinetic control for solvent evaporation offers the opportunity to capture the local minimum metastable states with high packing frustration, giving the formation of double primitive and double diamond as well as double gyroid phases from controlled self-assembly of high- $χ$ BCPs. The controlled windows for those network phases can be further expanded by using star-block copolymers due to the topological effect on self-assembly.

ARTICLES

Crystal growth, crystallization, and kinetics

Crystallographic map: A general lattice and basis formalism enabling efficient and discretized exploration of crystallographic phase space

David Mrdjenovich and Kristin A. Persson

Phys. Rev. Materials 8, 033401 (2024) - Published 13 March, 2024

Structural transformations driven by local disorder at interfaces

Yanyan Liang, Grisell Díaz Leines, Ralf Drautz, and Jutta Rogal

Phys. Rev. Materials 8, 033402 (2024) - Published 14 March, 2024

Local step-flow dynamics in thin film growth with desorption

Xiaozhi Zhang, Jeffrey G. Ulbrandt, Peco Myint, Andrei Fluerasu, Lutz Wiegart, Yugang Zhang, Christie Nelson, Karl F. Ludwig, and Randall L. Headrick

Phys. Rev. Materials 8, 033403 (2024) - Published 20 March, 2024

Structural and mechanical properties

Searching for low thermal conductivity materials for thermal barrier coatings: A theoretical approach

Majid Zeraati, Artem R. Oganov, Tao Fan, and Sergey F. Solodovnikov

Phys. Rev. Materials 8, 033601 (2024) - Published 6 March, 2024

Modifying ring structures in lithium borate glasses under compression: MD simulations using a machine-learning potential

Shingo Urata, Aik Rui Tan, and Rafael Gómez-Bombarelli

Phys. Rev. Materials 8, 033602 (2024) - Published 7 March, 2024

Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb

Susanne Kunzmann, Thomas Hammerschmidt, Gabi Schierning, and Anna Grünebohm

Phys. Rev. Materials 8, 033603 (2024) - Published 15 March, 2024

Sampling vacancy configurations with large relaxations using Smart Darting

D. Tanguy

Phys. Rev. Materials 8, 033604 (2024) - Published 18 March, 2024

Effect of Sn on stacking fault energies in zirconium and its hydrides

P. Chakraborty, I. Mouton, B. Gault, A. Tehranchi, J. Neugebauer, and T. Hickel

Phys. Rev. Materials 8, 033605 (2024) - Published 18 March, 2024

Phase field crystal modeling of grain boundary structures in diamond cubic systems

Kevin H. Blixt and Håkan Hallberg

Phys. Rev. Materials 8, 033606 (2024) - Published 18 March, 2024

Role of chemical disorder in slowing down diffusion in complex concentrated alloys

Shi-Cheng Dai, Yong Yang, and Yun-Jiang Wang

Phys. Rev. Materials 8, 033607 (2024) - Published 26 March, 2024

Development of new methods for materials

EDITORS' SUGGESTION

Chemomechanics in alloy phase stability

Sesha Sai Behara, John C. Thomas, Brian Puchala, and Anton Van der Ven

Phys. Rev. Materials 8, 033801 (2024) - Published 12 March, 2024

Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials

Sung-Ho Lee, Jing Li, Valerio Olevano, and Benoit Sklénard

Phys. Rev. Materials 8, 033802 (2024) - Published 18 March, 2024

Machine learning-driven structure prediction for iron hydrides

Hossein Tahmasbi, Kushal Ramakrishna, Mani Lokamani, and Attila Cangi

Phys. Rev. Materials 8, 033803 (2024) - Published 21 March, 2024

Collinear-spin machine learned interatomic potential for ${Fe}_{7} {Cr}_{2} Ni$ alloy

Lakshmi Shenoy, Christopher D. Woodgate, Julie B. Staunton, Albert P. Bartók, Charlotte S. Becquart, Christophe Domain, and James R. Kermode

Phys. Rev. Materials 8, 033804 (2024) - Published 22 March, 2024

Resolving the trap levels of $Se$ and ${Se}_{1 - x} {Te}_{x}$ via deep-level transient spectroscopy

Xin Chen, Songxue Bai, Ruiming Li, Yujie Yang, and Qianqian Lin

Phys. Rev. Materials 8, 033805 (2024) - Published 28 March, 2024

Two-dimensional materials

Impact of atomic reconstruction on optical spectra of twisted TMD homobilayers

Joakim Hagel, Samuel Brem, Johannes Abelardo Pineiro, and Ermin Malic

Phys. Rev. Materials 8, 034001 (2024) - Published 4 March, 2024

EDITORS' SUGGESTION

Nanoscale electronic inhomogeneities in $1 T {-TaS}_{2}$

B. Campbell, J. V. Riffle, A. de la Torre, Q. Wang, K. W. Plumb, and S. M. Hollen

Phys. Rev. Materials 8, 034002 (2024) - Published 6 March, 2024

Tunable magnetism in bilayer transition metal dichalcogenides

Li-Ya Qiao, Xiu-Cai Jiang, Ze Ruan, and Yu-Zhong Zhang

Phys. Rev. Materials 8, 034003 (2024) - Published 28 March, 2024

Topological and Dirac materials

Phonon softening and electron-phonon coupling in the topological nodal-line semimetal ZrGeSe

Weiyao Zhao, Enamul Haque, Lei Guo, David Cortie, Lei Chen, Bahadir Salmankurt, Xiaolin Wang, Ren-Kui Zheng, Nikhil V. Medhekar, Julie Karel, and Kirrily C. Rule

Phys. Rev. Materials 8, 034201 (2024) - Published 7 March, 2024

EDITORS' SUGGESTION

Disorder and diffuse scattering in single-chirality ( ${TaSe}_{4})_{2} I$ crystals

Phys. Rev. Materials 8, 034202 (2024) - Published 20 March, 2024

Tuning of nodal line states via chemical alloying in ${Co}_{2} Cr X$ ( $X = Ga$ , Ge) Heusler compounds for a large anomalous Hall effect

Ujjawal Modanwal, Gaurav K. Shukla, Ajit K. Jena, Satadeep Bhattacharjee, Sunil Wilfred D'Souza, Jan Minár, and Sanjay Singh

Phys. Rev. Materials 8, 034203 (2024) - Published 22 March, 2024

Thin film growth of the Weyl semimetal NbAs

Wilson Yánez-Parreño, Yu-Sheng Huang, Supriya Ghosh, Saurav Islam, Javier E. Gómez, Emma Steinebronn, Anthony Richardella, Luis Avilés-Félix, Alejandro Butera, K. Andre Mkhoyan, and Nitin Samarth

Phys. Rev. Materials 8, 034204 (2024) - Published 22 March, 2024

Characterization of single in situ prepared interfaces composed of niobium and a selectively grown ( ${Bi}_{1 - x} {Sb}_{x})_{2} {Te}_{3}$ topological insulator nanoribbon

Kevin Janßen, Philipp Rüßmann, Sergej Liberda, Michael Schleenvoigt, Xiao Hou, Abdur Rehman Jalil, Florian Lentz, Stefan Trellenkamp, Benjamin Bennemann, Erik Zimmermann, Gregor Mussler, Peter Schüffelgen, Claus-Michael Schneider, Stefan Blügel, Detlev Grützmacher, Lukasz Plucinski, and Thomas Schäpers

Phys. Rev. Materials 8, 034205 (2024) - Published 22 March, 2024

Magnetic, ferroelectric, and multiferroic materials

Multiple localized-itinerant dualities in magnetism of $5 f$ electron systems: The case of ${UPt}_{2} {Si}_{2}$

L. M. Sandratskii, V. M. Silkin, and L. Havela

Phys. Rev. Materials 8, 034401 (2024) - Published 6 March, 2024

Crystal growth, transport, and magnetic properties of quasi-one-dimensional $L a_{3} MnB i_{5}$

Cuiwei Zhang, Yaxian Wang, Jiaxin Zheng, Liang Du, Yong Li, Xin Han, Enke Liu, Quansheng Wu, and Youguo Shi

Phys. Rev. Materials 8, 034402 (2024) - Published 13 March, 2024

Disordered ground state in a spin-orbit coupled pseudospin- $\frac{1}{2}$ cobalt-based metal-organic framework magnet with orthogonal spin dimers

Sebin J. Sebastian, S. Mohanty, A. Nath, M. P. Saravanan, S. Mandal, A. A. Tsirlin, and R. Nath

Phys. Rev. Materials 8, 034403 (2024) - Published 15 March, 2024

Tunable Gilbert damping and magnetization in B-rich ${Fe}_{1 - x} B_{x}$ thin films

Mohammad M. Qaid, Camillo Ballani, Frank Syrowatka, Tobias Peters, Günter Reiss, Gregor Buettel, Uwe Hartmann, and Georg Schmidt

Phys. Rev. Materials 8, 034404 (2024) - Published 15 March, 2024

Effect of point defects and lattice distortions on the structural, electronic, and magnetic properties of ${Co}_{2} MnAl$ Heusler alloy

Amar Kumar, Sujeet Chaudhary, and Sharat Chandra

Phys. Rev. Materials 8, 034405 (2024) - Published 18 March, 2024

Comprehending the potential correlation between strain performances and phase boundary characteristics of BNT-based systems

Xiaojun Wu, Chao Wu, Lanji Wen, Jie Yin, and Jiagang Wu

Phys. Rev. Materials 8, 034406 (2024) - Published 21 March, 2024

Polymorphism of two-dimensional antiferromagnets, ${AgF}_{2}$ and ${CuF}_{2}$

Daniel Jezierski and Wojciech Grochala

Phys. Rev. Materials 8, 034407 (2024) - Published 26 March, 2024

Magnetic transition and spin-polarized two-dimensional electron gas controlled by polarization switching in strained ${CaMnO}_{3} / {BaTiO}_{3}$ slabs

S. Di Napoli, A. Román, A. M. Llois, M. H. Aguirre, L. B. Steren, and M. A. Barral

Phys. Rev. Materials 8, 034408 (2024) - Published 27 March, 2024

EDITORS' SUGGESTION

Models of polaron fluctuations in $LuF e_{2} O_{4}$

Kristoffer Andreas Holm Støckler, Nikolaj Roth, Anders Agentoft Feidenhans'l, Seiya Takahashi, Eiji Nishibori, and Bo Brummerstedt Iversen

Phys. Rev. Materials 8, 034409 (2024) - Published 29 March, 2024

Semiconducting materials

Exciton binding energy and the origin of yellow-light emission in ${CH}_{3} {NH}_{3} {PbBr}_{3}$ single crystals

I. V. Zhevstovskikh, N. S. Averkiev, M. N. Sarychev, O. I. Semenova, and O. E. Tereshchenko

Phys. Rev. Materials 8, 034601 (2024) - Published 18 March, 2024

EDITORS' SUGGESTION

Polar discontinuity governs surface segregation and interface termination: A case study of $LaIn O_{3} / BaSn O_{3}$

Phys. Rev. Materials 8, 034602 (2024) - Published 29 March, 2024

Temperature dependence of the Ge(111) surface electronic structure probed by inelastic H atom scattering

Kerstin Krüger, Nils Hertl, Alec M. Wodtke, and Oliver Bünermann

Phys. Rev. Materials 8, 034603 (2024) - Published 29 March, 2024

Other electronic materials

Tunable metal-insulator transition in strained $V_{2} O_{3}$ thin films epitaxially grown on SiC substrates

G. D. Zhang, L. Hu, S. Wang, R. H. Wei, R. R. Zhang, W. H. Song, X. B. Zhu, and Y. P. Sun

Phys. Rev. Materials 8, 035001 (2024) - Published 8 March, 2024

EDITORS' SUGGESTION

Temperature-induced structural and electronic phase transitions in λ-phase $T i_{3} O_{5}$

K. Yoshimatsu, H. Nakao, and H. Kumigashira

Phys. Rev. Materials 8, 035002 (2024) - Published 13 March, 2024

Domain nucleation across the metal-insulator transition of self-strained $V_{2} O_{3}$ films

Alexandre Pofelski, Sergio Valencia, Yoav Kalcheim, Pavel Salev, Alberto Rivera, Chubin Huang, Mohamad Assaad Mawass, Florian Kronast, Ivan K. Schuller, Yimei Zhu, and Javier del Valle

Phys. Rev. Materials 8, 035003 (2024) - Published 27 March, 2024

Soft, molecular, and amorphous materials

Characterization of the low electric field and zero-temperature two-level-system loss in hydrogenated amorphous silicon

Fabien Defrance, Andrew D. Beyer, Shibo Shu, Jack Sayers, and Sunil R. Golwala

Phys. Rev. Materials 8, 035602 (2024) - Published 5 March, 2024

Low mechanical loss and high refractive index in amorphous ${Ta}_{2} O_{5}$ films grown by magnetron sputtering

M. Molina-Ruiz, K. Shukla, A. Ananyeva, G. Vajente, M. R. Abernathy, T. H. Metcalf, X. Liu, A. Markosyan, R. Bassiri, M. M. Fejer, M. Fazio, L. Yang, C. S. Menoni, and F. Hellman

Phys. Rev. Materials 8, 035603 (2024) - Published 6 March, 2024

EDITORS' SUGGESTION