Volume 3, Issue 3

March 2019

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HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

RAPID COMMUNICATION

Ferroelectricity in [111]-oriented epitaxially strained ${SrTiO}_{3}$ from first principles

Sebastian E. Reyes-Lillo, Karin M. Rabe, and Jeffrey B. Neaton

Phys. Rev. Materials 3, 030601(R) (2019) - Published 6 March, 2019

Advances in molecular beam epitaxy have prompted considerable interest in the effect of epitaxial strain in perovskite oxides. However, while the effect of [001]-oriented biaxial strain has lead to exciting physical phenomena and the design of functional materials, biaxial strain perpendicular to the [111] direction has received considerably less attention. In this work, the authors combine symmetry analysis and first-principles calculations to explore the effect of [111] biaxial strain in SrTiO $_{3}$ , a prototypical perovskite with important technological applications. The authors shed light into the symmetry constraints imposed by [111] biaxial strain on the perovskite structure, and analyze a variety of emerging structures that are not present under [001] strain. Hence [111]-oriented strain provides an alternative path to manipulate electronic, magnetic, and topological degrees of freedom, and to discover new physical phenomena.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Basal-plane growth of cadmium arsenide by molecular beam epitaxy

David A. Kealhofer, Honggyu Kim, Timo Schumann, Manik Goyal, Luca Galletti, and Susanne Stemmer

Phys. Rev. Materials 3, 031201(R) (2019) - Published 19 March, 2019

The (001) plane of cadmium arsenide is unique in that the two bulk Dirac nodes project onto the same point in the surface Brillouin zone. Until now, the study of surface states in cadmium arsenide has been limited largely to the (112) plane, the natural cleavage plane. This Rapid Communication describes a technique for growing high-quality (001)-oriented cadmium arsenide films in which growth is promoted by the introduction of a thin wetting layer. This approach enables future studies of the topological phases that are accessible to (001) thin films.

EDITORS' SUGGESTION

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

Matthew R. Carbone, Shinjae Yoo, Mehmet Topsakal, and Deyu Lu

Phys. Rev. Materials 3, 033604 (2019) - Published 13 March, 2019

X-ray absorption near-edge structure (XANES) spectroscopy is a robust and element-specific tool for probing the atomic structure of materials. Traditional spectroscopy methods work in the forward direction by simulating XANES spectra from atomic models. Here, the authors present the opposite: a computational method predicting local structural geometry from XANES spectra in which the so-called inverse problem is solved using supervised machine learning. The robustness and fidelity of the method are demonstrated by an average of 86% classification accuracy in the K-edge XANES spectra of hundreds of materials across eight $3 d$ transition metal families.

EDITORS' SUGGESTION

Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility

I-Te Lu, Jin-Jian Zhou, and Marco Bernardi

Phys. Rev. Materials 3, 033804 (2019) - Published 28 March, 2019

The interactions between electrons and defects govern charge transport at low temperature and in materials with high doping or disorder. Such electron-defect (e-d) interactions are typically treated with simplified empirical models that neglect the electronic and atomistic structure of the material. Here, the authors develop an efficient method to compute e-d interactions from first principles, and show calculations of elastic e-d scattering and defect-limited mobility in silicon. Their study reveals that e-d scattering depends strongly on carrier energy and defect type, contrary to conventional wisdom. Their new approach sets the stage for accurate calculations of e-d interactions in complex materials.

EDITORS' SUGGESTION

Magnetic properties and domain structure of ultrathin yttrium iron garnet/Pt bilayers

J. Mendil, M. Trassin, Q. Bu, J. Schaab, M. Baumgartner, C. Murer, P. T. Dao, J. Vijayakumar, D. Bracher, C. Bouillet, C. A. F. Vaz, M. Fiebig, and P. Gambardella

Phys. Rev. Materials 3, 034403 (2019) - Published 8 March, 2019

Yttrium iron garnet (YIG)/Pt bilayers allow for the interconversion of charge, heat, and magnon currents in spintronic and magnonic devices. As the interconversion process takes place at the interface between YIG and Pt, the efficient utilization of such effects requires ultrathin YIG thicknesses. This paper reports a systematic investigation of the crystal and interface structure, magnetization, magnetic anisotropy as well as magnetic domain morphology of YIG films with thickness ranging from 3 to 90 nm. The magnetic properties of YIG are shown to depend critically on thickness.

EDITORS' SUGGESTION

Structure and properties of edge dislocations in $BiFe O_{3}$

Piyush Agrawal, Marco Campanini, Andrew Rappe, Shi Liu, Vincenzo Grillo, Cécile Hébert, Rolf Erni, Daniele Passerone, and Marta D. Rossell

Phys. Rev. Materials 3, 034410 (2019) - Published 28 March, 2019

Despite extensive studies on BiFeO3 thin films, the properties of commonly observed edge dislocations have to date been largely overlooked. Here, the authors explore the chemical properties and the bonding characteristics of the atoms located at and near the dislocation cores by employing a combined atomic-level experimental and theoretical approach. They find that both Bi and Fe atoms are present at BiFeO $_{3}$ dislocation cores which result in uncompensated Fe spins along the dislocations giving rise to a magnetic signal. These findings suggest the possibility of exploiting these particular defects in antiferromagnetic thin films to achieve ferromagnetic properties beyond those of the corresponding perfect structure.

EDITORS' SUGGESTION

Variable chemical decoration of extended defects in Cu-poor $C u_{2} ZnSnS e_{4}$ thin films

Torsten Schwarz, Alex Redinger, Susanne Siebentritt, Zirong Peng, Baptiste Gault, Dierk Raabe, and Pyuck-Pa Choi

Phys. Rev. Materials 3, 035402 (2019) - Published 19 March, 2019

In this atom probe tomography study of the composition of extended defects in Cu-poor Cu $_{2}$ ZnSnSe $_{4}$ thin films, the authors detect Na segregation, Cu enrichment, and Zn, Sn, and Se depletion at grain boundaries in a precursor film. Stacking faults show Zn enrichment and Cu and Sn depletion in the same precursor. After an annealing step, the authors observe that the Na excess at grain boundaries is increased by one order of magnitude and that grain boundaries and dislocations in the annealed film exhibit, in general, significantly reduced chemical variations.

RAPID COMMUNICATIONS

Structural and mechanical properties

EDITORS' SUGGESTION

RAPID COMMUNICATION

Ferroelectricity in [111]-oriented epitaxially strained ${SrTiO}_{3}$ from first principles

Sebastian E. Reyes-Lillo, Karin M. Rabe, and Jeffrey B. Neaton

Phys. Rev. Materials 3, 030601(R) (2019) - Published 6 March, 2019

Two-dimensional materials

RAPID COMMUNICATION

Microscopic understanding of magnetic interactions in bilayer ${CrI}_{3}$

Seung Woo Jang, Min Yong Jeong, Hongkee Yoon, Siheon Ryee, and Myung Joon Han

Phys. Rev. Materials 3, 031001(R) (2019) - Published 28 March, 2019

Topological and Dirac materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Basal-plane growth of cadmium arsenide by molecular beam epitaxy

David A. Kealhofer, Honggyu Kim, Timo Schumann, Manik Goyal, Luca Galletti, and Susanne Stemmer

Phys. Rev. Materials 3, 031201(R) (2019) - Published 19 March, 2019

Metamaterials, optical, photonic, and plasmonic materials

RAPID COMMUNICATION

Charge confinement and thermal transport processes in modulation-doped epitaxial crystals lacking lattice interfaces

Elizabeth Radue, Evan L. Runnerstrom, Kyle P. Kelley, Christina M. Rost, Brian F. Donovan, Everett D. Grimley, James M. LeBeau, Jon-Paul Maria, and Patrick E. Hopkins

Phys. Rev. Materials 3, 032201(R) (2019) - Published 29 March, 2019

ARTICLES

Crystal growth, crystallization, and kinetics

Multiscale influence of trace Tb addition on the magnetostriction and ductility of $〈 100 〉$ oriented directionally solidified Fe-Ga crystals

Yuye Wu, Yijun Chen, Chongzheng Meng, Hui Wang, Xiaoqin Ke, Jingmin Wang, Jinghua Liu, Tianli Zhang, Ronghai Yu, J. M. D. Coey, Chengbao Jiang, and Huibin Xu

Phys. Rev. Materials 3, 033401 (2019) - Published 15 March, 2019

First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion

Abhinav C. P. Jain, Patrick A. Burr, and Dallas R. Trinkle

Phys. Rev. Materials 3, 033402 (2019) - Published 18 March, 2019

Polar-charge-induced self-assembly: Electric effect that causes nonisotropic nanorod growth in wurtzite semiconductors

Yury Turkulets and Ilan Shalish

Phys. Rev. Materials 3, 033403 (2019) - Published 18 March, 2019

Structural and mechanical properties

First-principles study of phonon anharmonicity and negative thermal expansion in ${ScF}_{3}$

Yusuke Oba, Terumasa Tadano, Ryosuke Akashi, and Shinji Tsuneyuki

Phys. Rev. Materials 3, 033601 (2019) - Published 5 March, 2019

Chemical decomposition along dislocations during plastic deformation

Zhiqing Yang, Weiwei Hu, Lifeng Zhang, and Hengqiang Ye

Phys. Rev. Materials 3, 033602 (2019) - Published 11 March, 2019

Direct observation of partial disorder and zipperlike transition in crystalline phase change materials

Min Zhu, Kun Ren, Long Liu, Shilong Lv, Xiangshui Miao, Ming Xu, and Zhitang Song

Phys. Rev. Materials 3, 033603 (2019) - Published 12 March, 2019

EDITORS' SUGGESTION

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

Matthew R. Carbone, Shinjae Yoo, Mehmet Topsakal, and Deyu Lu

Phys. Rev. Materials 3, 033604 (2019) - Published 13 March, 2019

Density functional study of self-diffusion along an isolated screw dislocation in fcc Ni

Luke J. Wirth, Amir A. Farajian, and Christopher Woodward

Phys. Rev. Materials 3, 033605 (2019) - Published 14 March, 2019

Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression

Alexandra M. Goryaeva, Claudio Fusco, Matthieu Bugnet, and Jonathan Amodeo

Phys. Rev. Materials 3, 033606 (2019) - Published 20 March, 2019

Anharmonicity in elastic constants and extended x-ray-absorption fine structure cumulants

Toshihiko Yokoyama and Suwilai Chaveanghong

Phys. Rev. Materials 3, 033607 (2019) - Published 21 March, 2019

Structural transition in cold-compressed glassy carbon

Zhidan Zeng, Hongwei Sheng, Liuxiang Yang, Hongbo Lou, Lijie Tan, Vitali B. Prakapenka, Eran Greenberg, and Qiaoshi Zeng

Phys. Rev. Materials 3, 033608 (2019) - Published 27 March, 2019

Dislocation core structures in Ni-based superalloys computed using a density functional theory based flexible boundary condition approach

Anne Marie Z. Tan, Christopher Woodward, and Dallas R. Trinkle

Phys. Rev. Materials 3, 033609 (2019) - Published 28 March, 2019

Development of new methods for materials

Energetics and cathode voltages of $Li M {PO}_{4}$ olivines ( $M = Fe$ , Mn) from extended Hubbard functionals

Matteo Cococcioni and Nicola Marzari

Phys. Rev. Materials 3, 033801 (2019) - Published 7 March, 2019

Efficient construction method for phase diagrams using uncertainty sampling

Kei Terayama, Ryo Tamura, Yoshitaro Nose, Hidenori Hiramatsu, Hideo Hosono, Yasushi Okuno, and Koji Tsuda

Phys. Rev. Materials 3, 033802 (2019) - Published 8 March, 2019

Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression

Daehyun Wee, Jeeyoung Kim, Semi Bang, Georgy Samsonidze, and Boris Kozinsky

Phys. Rev. Materials 3, 033803 (2019) - Published 25 March, 2019

EDITORS' SUGGESTION

Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility

I-Te Lu, Jin-Jian Zhou, and Marco Bernardi

Phys. Rev. Materials 3, 033804 (2019) - Published 28 March, 2019

Classifying surface probe images in strongly correlated electronic systems via machine learning

L. Burzawa, S. Liu, and E. W. Carlson

Phys. Rev. Materials 3, 033805 (2019) - Published 29 March, 2019

Two-dimensional materials

Thermal properties of disordered ${Li}_{x} MoS_{2}$ : An ab initio study

Teutë Bunjaku and Mathieu Luisier

Phys. Rev. Materials 3, 034001 (2019) - Published 4 March, 2019

Controlling the interfacial conductance in ${LaAlO}_{3} / {SrTiO}_{3}$ in $90^{\circ}$ off-axis sputter deposition

Chunhai Yin, Dileep Krishnan, Nicolas Gauquelin, Jo Verbeeck, and Jan Aarts

Phys. Rev. Materials 3, 034002 (2019) - Published 12 March, 2019

Definition of a scoring parameter to identify low-dimensional materials components

Peter Mahler Larsen, Mohnish Pandey, Mikkel Strange, and Karsten Wedel Jacobsen

Phys. Rev. Materials 3, 034003 (2019) - Published 14 March, 2019

Evidence of direct electronic band gap in two-dimensional van der Waals indium selenide crystals

Hugo Henck, Debora Pierucci, Jihene Zribi, Federico Bisti, Evangelos Papalazarou, Jean-Christophe Girard, Julien Chaste, François Bertran, Patrick Le Fèvre, Fausto Sirotti, Luca Perfetti, Christine Giorgetti, Abhay Shukla, Julien E. Rault, and Abdelkarim Ouerghi

Phys. Rev. Materials 3, 034004 (2019) - Published 25 March, 2019

Influence of cobalt substitution on the magnetism of ${NiBr}_{2}$

Binod K. Rai, Andrew D. Christianson, David Mandrus, and Andrew F. May

Phys. Rev. Materials 3, 034005 (2019) - Published 25 March, 2019

Topological and Dirac materials

Angular dependence of the upper critical field in the high-pressure $1 T^{'}$ phase of ${MoTe}_{2}$

Y. J. Hu, Yuk Tai Chan, Kwing To Lai, Kin On Ho, Xiaoyu Guo, Hai-Peng Sun, K. Y. Yip, Dickon H. L. Ng, Hai-Zhou Lu, and Swee K. Goh

Phys. Rev. Materials 3, 034201 (2019) - Published 25 March, 2019

Magnetic, ferroelectric, and multiferroic materials

First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

Xiaojie Li, Stephan Schönecker, Xiaoqing Li, Shengzhi Hao, Jijun Zhao, Börje Johansson, and Levente Vitos

Phys. Rev. Materials 3, 034401 (2019) - Published 1 March, 2019

Electrical studies of Barkhausen switching noise in ferroelectric PZT: Critical exponents and temperature dependence

C. D. Tan, C. Flannigan, J. Gardner, F. D. Morrison, E. K. H. Salje, and J. F. Scott

Phys. Rev. Materials 3, 034402 (2019) - Published 6 March, 2019

EDITORS' SUGGESTION

Magnetic properties and domain structure of ultrathin yttrium iron garnet/Pt bilayers

J. Mendil, M. Trassin, Q. Bu, J. Schaab, M. Baumgartner, C. Murer, P. T. Dao, J. Vijayakumar, D. Bracher, C. Bouillet, C. A. F. Vaz, M. Fiebig, and P. Gambardella

Phys. Rev. Materials 3, 034403 (2019) - Published 8 March, 2019

Manipulation of magnetostructural transition and realization of prominent multifunctional magnetoresponsive properties in NiCoMnIn alloys

X. M. Sun, D. Y. Cong, Z. Li, Y. L. Zhang, Z. Chen, Y. Ren, K.-D. Liss, Z. Y. Ma, R. G. Li, Y. H. Qu, Z. Yang, L. Wang, and Y. D. Wang

Phys. Rev. Materials 3, 034404 (2019) - Published 11 March, 2019

Influence of strain and chemical substitution on the magnetic anisotropy of antiferromagnetic ${Cr}_{2} O_{3}$ : An ab-initio study

Sai Mu and K. D. Belashchenko

Phys. Rev. Materials 3, 034405 (2019) - Published 12 March, 2019

High-entropy oxides: An emerging prospect for magnetic rare-earth transition metal perovskites

Ralf Witte, Abhishek Sarkar, Robert Kruk, Benedikt Eggert, Richard A. Brand, Heiko Wende, and Horst Hahn

Phys. Rev. Materials 3, 034406 (2019) - Published 13 March, 2019

Incipient ferroelectricity: A route towards bulk-terminated ${SrTiO}_{3}$

Igor Sokolović, Michael Schmid, Ulrike Diebold, and Martin Setvin

Phys. Rev. Materials 3, 034407 (2019) - Published 14 March, 2019

${Cu}_{2} M {SiO}_{5}$ $(M = Co, Ni)$ : A new silicate material with chains of Cu and $M$ ions

S. W. Lee, H. Guo, L. Zhao, Z. Hu, T. Mueller, H. J. Lin, C. T. Chen, G. Ryu, L. H. Tjeng, and A. C. Komarek

Phys. Rev. Materials 3, 034408 (2019) - Published 20 March, 2019

Structural and magnetic properties of ${GdCo}_{5 - x} {Ni}_{x}$

Amy L. Tedstone, Christopher E. Patrick, Santosh Kumar, Rachel S. Edwards, Martin R. Lees, Geetha Balakrishnan, and Julie B. Staunton

Phys. Rev. Materials 3, 034409 (2019) - Published 27 March, 2019

EDITORS' SUGGESTION

Structure and properties of edge dislocations in $BiFe O_{3}$

Piyush Agrawal, Marco Campanini, Andrew Rappe, Shi Liu, Vincenzo Grillo, Cécile Hébert, Rolf Erni, Daniele Passerone, and Marta D. Rossell

Phys. Rev. Materials 3, 034410 (2019) - Published 28 March, 2019

Sign-changed-magnetostriction effect of morphotropic phase boundary in pseudobinary $DyC o_{2} − DyF e_{2}$ Laves compounds

Tianyu Ma, Xiaolian Liu, Junming Gou, Yue Wang, Chen Wu, Chao Zhou, Yu Wang, Sen Yang, and Xiaobing Ren

Phys. Rev. Materials 3, 034411 (2019) - Published 29 March, 2019

Semiconducting materials

Computationally driven high-throughput identification of CaTe and ${Li}_{3} Sb$ as promising candidates for high-mobility $p$ -type transparent conducting materials

Viet-Anh Ha, Guodong Yu, Francesco Ricci, Diana Dahliah, Michiel J. van Setten, Matteo Giantomassi, Gian-Marco Rignanese, and Geoffroy Hautier

Phys. Rev. Materials 3, 034601 (2019) - Published 4 March, 2019

Accurate electronic and optical properties of hexagonal germanium for optoelectronic applications

Claudia Rödl, Jürgen Furthmüller, Jens Renè Suckert, Valerio Armuzza, Friedhelm Bechstedt, and Silvana Botti

Phys. Rev. Materials 3, 034602 (2019) - Published 11 March, 2019

Reduced thermal conductivity of epitaxial GaAs on Si due to symmetry-breaking biaxial strain

Alejandro Vega-Flick, Daehwan Jung, Shengying Yue, John E. Bowers, and Bolin Liao

Phys. Rev. Materials 3, 034603 (2019) - Published 11 March, 2019

Impact of metal $n s^{2}$ lone pair on luminescence quantum efficiency in low-dimensional halide perovskites

Hongliang Shi, Dan Han, Shiyou Chen, and Mao-Hua Du

Phys. Rev. Materials 3, 034604 (2019) - Published 12 March, 2019

Enabling visible-light absorption and $p$ -type doping in ${{In}_{2} O}_{3}$ by adding Bi

Fernando P. Sabino, Su-Huai Wei, and Anderson Janotti

Phys. Rev. Materials 3, 034605 (2019) - Published 15 March, 2019

Superconducting materials

Superconductor-insulator transition driven by pressure-tuned intergrain coupling in nanodiamond films

Gufei Zhang, Yonghui Zhou, Svetlana Korneychuk, Tomas Samuely, Liwang Liu, Paul W. May, Zheng Xu, Oleksandr Onufriienko, Xuefeng Zhang, Johan Verbeeck, Peter Samuely, Victor V. Moshchalkov, Zhaorong Yang, and Horst-Günter Rubahn

Phys. Rev. Materials 3, 034801 (2019) - Published 5 March, 2019

3D visualizations of nanoscale phase separation and ultrafast dynamic correlation between phases in ${(N a_{0.32} K_{0.68})}_{0.95} F e_{1.75} S e_{2}$

P. C. Cheng, W. Y. Tzeng, Y. J. Chu, C. W. Luo, A. A. Zhukov, J. Whittaker, J.-Y. Lin, K. H. Wu, J. Y. Juang, M. Liu, I. V. Morozov, A. I. Boltalin, and A. N. Vasiliev

Phys. Rev. Materials 3, 034802 (2019) - Published 25 March, 2019

Other electronic materials

First-principles investigation of the bulk properties of americium dioxide and sesquioxides

Martin S. Talla Noutack, Grégory Geneste, Gérald Jomard, and Michel Freyss

Phys. Rev. Materials 3, 035001 (2019) - Published 4 March, 2019

Phase separation and surface segregation in $Co - Au - {SrTiO}_{3}$ thin films: Self-assembly of bilayered epitaxial nanocolumnar composites

M. Hennes, X. Weng, E. Fonda, B. Gallas, G. Patriarche, D. Demaille, Y. Zheng, and F. Vidal

Phys. Rev. Materials 3, 035002 (2019) - Published 18 March, 2019

Materials for energy harvesting, storage, and generation

Giant power output in lead-free ferroelectrics by shock-induced phase transition

Zhipeng Gao, Wei Peng, Bin Chen, Simon A. T. Redfern, Ke Wang, Baojin Chu, Qiang He, Yi Sun, Xuefeng Chen, Hengchang Nie, Wen Deng, Lingkong Zhang, Hongliang He, Genshui Wang, and Xianlin Dong

Phys. Rev. Materials 3, 035401 (2019) - Published 11 March, 2019

EDITORS' SUGGESTION

Soft, molecular, and amorphous materials

Structural transformation in ${Ge}_{x} S_{100 - x}$ $(10 \leq x \leq 40)$ network glasses: Structural varieties in short-range, medium-range, and nanoscopic scale

Y. Sakaguchi, T. Hanashima, K. Ohara, Al-Amin A. Simon, and M. Mitkova

Phys. Rev. Materials 3, 035601 (2019) - Published 19 March, 2019

Controlling interface structure in nanoglasses produced through hydrostatic compression of amorphous nanoparticles

Bin Cheng and Jason R. Trelewicz

Phys. Rev. Materials 3, 035602 (2019) - Published 20 March, 2019

ERRATA

Erratum: Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe [Phys. Rev. Materials 3, 025403 (2019)]

Sai Mu, Raphaël P. Hermann, Stéphane Gorsse, Huaizhou Zhao, Michael E. Manley, Randy S. Fishman, and L. Lindsay

Phys. Rev. Materials 3, 039901 (2019) - Published 22 March, 2019