Volume 6, Issue 1

January 2022

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Giant doping response of magnetic anisotropy in MnTe

Duncan H. Moseley, Keith M. Taddei, Jiaqiang Yan, Michael A. McGuire, Stuart Calder, M. M. H. Polash, Daryoosh Vashaee, Xiaofan Zhang, Huaizhou Zhao, David S. Parker, Randy S. Fishman, and Raphaël P. Hermann

Phys. Rev. Materials 6, 014404 (2022) - Published 18 January, 2022

The authors show that minuscule amounts of Li suffice to tune antiferromagnetic MnTe from an easy-plane to easy-axis material. Upon heating towards the Néel temperature of 307 K, the spins do not gradually rotate back to a planar orientation, and instead maintain their axial orientation up to a relatively high temperature of 260 K, before quickly switching back to a planar orientation and crossing into the paramagnetic phase. Calculations indicate MnTe bears two competing magnetic ground states which can be manipulated by slightly shifting the Fermi level via Li-doping. Easy manipulation of the spins in MnTe could have significant implications for future spintronic devices and materials.

LETTERS

Development of new methods for materials

LETTER

First-principles ionized-impurity scattering and charge transport in doped materials

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

Phys. Rev. Materials 6, L010801 (2022) - Published 24 January, 2022

Magnetic, ferroelectric, and multiferroic materials

LETTER

In situ study on the evolution of atomic and electronic structure of ${LaTiO}_{3} / {SrTiO}_{3}$ system

Hawoong Hong, Jessica L. McChesney, Friederike Wrobel, Xi Yan, Yan Li, Anand Bhattacharya, and Dillon D. Fong

Phys. Rev. Materials 6, L011401 (2022) - Published 14 January, 2022

Soft, molecular, and amorphous materials

LETTER

Influence of molecular weight on the distribution of segmental relaxation in polymer grafted nanoparticles

Aakash Sharma, Margarita Kruteva, Michaela Zamponi, Sascha Ehlert, Dieter Richter, and Stephan Förster

Phys. Rev. Materials 6, L012601 (2022) - Published 25 January, 2022

ARTICLES

Crystal growth, crystallization, and kinetics

Molecular beam epitaxy of ${Sr}_{5} {Au}_{2} O_{8}$ thin films

Yoshiharu Krockenberger, Ai Ikeda, Hideki Yamamoto, and Hiroo Omi

Phys. Rev. Materials 6, 013401 (2022) - Published 10 January, 2022

Structural and mechanical properties

Elastic stability of ${Ga}_{2} O_{3}$ : Addressing the $β$ to $α$ phase transition from first principles

Konstantin Lion, Pasquale Pavone, and Claudia Draxl

Phys. Rev. Materials 6, 013601 (2022) - Published 3 January, 2022

Coupling between elastic strains and phase transition in dense pure zirconia polycrystals

René Guinebretière, Taylan Ors, Vincent Michel, Elsa Thune, Marc Huger, Stephan Arnaud, Nils Blanc, Nathalie Boudet, and Olivier Castelnau

Phys. Rev. Materials 6, 013602 (2022) - Published 5 January, 2022

Molecular dynamics studies of $〈 a 〉$ -type screw dislocation core structure polymorphism in titanium

Max Poschmann, Ian S. Winter, Mark Asta, and D. C. Chrzan

Phys. Rev. Materials 6, 013603 (2022) - Published 7 January, 2022

Thermodynamic model for polymorphic dislocation core spreading within hexagonal close packed metals

D. C. Chrzan, Max Poschmann, Ian S. Winter, and Mark Asta

Phys. Rev. Materials 6, 013604 (2022) - Published 7 January, 2022

Transitions in the morphology and critical stresses of gliding dislocations in multiprincipal element alloys

Lauren T. W. Fey, Shuozhi Xu, Yanqing Su, Abigail Hunter, and Irene J. Beyerlein

Phys. Rev. Materials 6, 013605 (2022) - Published 7 January, 2022

Effect of wear particles and roughness on nanoscale friction

Tobias Brink, Enrico Milanese, and Jean-François Molinari

Phys. Rev. Materials 6, 013606 (2022) - Published 12 January, 2022

Solutes that reduce yield strength anisotropies in magnesium from first principles

Michael R. Fellinger, Louis G. Hector, Jr., and Dallas R. Trinkle

Phys. Rev. Materials 6, 013607 (2022) - Published 14 January, 2022

Carbon-induced strengthening of bcc iron at the atomic scale

Arnaud Allera, Fabienne Ribeiro, Michel Perez, and David Rodney

Phys. Rev. Materials 6, 013608 (2022) - Published 18 January, 2022

Inelastic neutron spectra of polyacrylonitrile-based carbon fibers

Z. E. Brubaker, A. Miskowiec, Y. Q. Cheng, L. Daemen, and J. L. Niedziela

Phys. Rev. Materials 6, 013609 (2022) - Published 26 January, 2022

Structure and radiation response of anion excess bixbyite ${Gd}_{2} {Ce}_{2} O_{7}$

Maulik Patel, Jeffery Aguiar, Kurt Sickafus, and Gianguido Baldinozzi

Phys. Rev. Materials 6, 013610 (2022) - Published 26 January, 2022

Persistence of negative vacancy and self-interstitial formation energies in atomistic models of amorphous silicon

Mack W. Cleveland and Michael J. Demkowicz

Phys. Rev. Materials 6, 013611 (2022) - Published 31 January, 2022

Development of new methods for materials

Performance comparison of $r^{2} SCAN$ and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury, Ayush S. Gupta, Christopher J. Bartel, Jason M. Munro, Shyam Dwaraknath, Matthew Horton, and Kristin A. Persson

Phys. Rev. Materials 6, 013801 (2022) - Published 7 January, 2022

Ab initio free energies of liquid metal alloys: Application to the phase diagrams of Li-Na and K-Na

Yang Huang, Michael Widom, and Michael C. Gao

Phys. Rev. Materials 6, 013802 (2022) - Published 11 January, 2022

Structural vacancies in (Ti,Al)N: An ab initio study

Axel Forslund and Andrei V. Ruban

Phys. Rev. Materials 6, 013803 (2022) - Published 21 January, 2022

Efficient parametrization of the atomic cluster expansion

Anton Bochkarev, Yury Lysogorskiy, Sarath Menon, Minaam Qamar, Matous Mrovec, and Ralf Drautz

Phys. Rev. Materials 6, 013804 (2022) - Published 24 January, 2022

Estimating linear mass transport coefficients in solid solutions via correlation splitting and a law of total diffusion

Manuel Athènes, Gilles Adjanor, and Jérôme Creuze

Phys. Rev. Materials 6, 013805 (2022) - Published 27 January, 2022

Two-dimensional materials

Tuning the electronic structure of the trichloride honeycomb lattice by transition metal substitution

T. Klaproth, E. Müller, C. Habenicht, B. Büchner, M. Knupfer, M. Roslova, A. Isaeva, T. Doert, and A. Koitzsch

Phys. Rev. Materials 6, 014001 (2022) - Published 6 January, 2022

Modification of unconventional Hall effect with doping at the nonmagnetic site in a two-dimensional van der Waals ferromagnet

Rajeswari Roy Chowdhury, Chandan Patra, Samik DuttaGupta, Sayooj Satheesh, Shovan Dan, Shunsuke Fukami, and Ravi Prakash Singh

Phys. Rev. Materials 6, 014002 (2022) - Published 7 January, 2022

Metal-insulator transition switching in ${VO}_{x} − {VSe}_{2}$ heterojunctions

Muhammad Fauzi Sahdan, Arramel, Sharon Lim Xiaodai, Hong Wang, Muhammad Danang Birowosuto, Sow Chorng Haur, Kah-Wee Ang, and Andrew Thye Shen Wee

Phys. Rev. Materials 6, 014003 (2022) - Published 19 January, 2022

Transport coefficients of layered ${TiS}_{3}$

Robert Biele and Roberto D'Agosta

Phys. Rev. Materials 6, 014004 (2022) - Published 21 January, 2022

Thermodynamics of carbon point defects in hexagonal boron nitride

Marek Maciaszek, Lukas Razinkovas, and Audrius Alkauskas

Phys. Rev. Materials 6, 014005 (2022) - Published 21 January, 2022

Short-range magnetic interaction in a monolayer $1 T − {VSe}_{2}$ film revealed by element-specific x-ray magnetic circular dichroism

Kazuki Sumida, Yukiharu Takeda, Shotaro Kusaka, Katsuyoshi Kobayashi, and Toru Hirahara

Phys. Rev. Materials 6, 014006 (2022) - Published 24 January, 2022

Epitaxial binding and strain effects of monolayer stanene on the ${Al}_{2} O_{3} (0001)$ surface

Stephen Eltinge and Sohrab Ismail-Beigi

Phys. Rev. Materials 6, 014007 (2022) - Published 25 January, 2022

Optical and magneto-optical properties of ferromagnetic monolayer ${CrBr}_{3}$ : A first-principles $G W$ and $G W$ plus Bethe-Salpeter equation study

Meng Wu, Zhenglu Li, and Steven G. Louie

Phys. Rev. Materials 6, 014008 (2022) - Published 26 January, 2022

Roles of electrons on the thermal transport of 2D metallic MXenes

Ao Wang, Shouhang Li, Xinyu Zhang, and Hua Bao

Phys. Rev. Materials 6, 014009 (2022) - Published 26 January, 2022

Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

Bimal Neupane, Hong Tang, Niraj K. Nepal, and Adrienn Ruzsinszky

Phys. Rev. Materials 6, 014010 (2022) - Published 27 January, 2022

Strain-induced topological phase transition and enhanced Curie temperature in ${MnBi}_{2} {Te}_{4} / {CrI}_{3}$ heterojunction

Zebin Wu, Zhong Shen, Yufei Xue, and Changsheng Song

Phys. Rev. Materials 6, 014011 (2022) - Published 28 January, 2022

Transition from metal to semiconductor by semi-hydrogenation of borophene

Mohammad Ali Mohebpour, Shobair Mohammadi Mozvashi, Sahar Izadi Vishkayi, and Meysam Bagheri Tagani

Phys. Rev. Materials 6, 014012 (2022) - Published 31 January, 2022

Magnetic, ferroelectric, and multiferroic materials

Phase diagram of the ${(\Pr_{1 - y} {Sm}_{y})}_{0.7} {Ca}_{0.3} Co O_{3}$ system: Valence and spin state transition versus ferromagnetism

Y. Bréard, F. Veillon, L. Hervé, V. Hardy, F. Guillou, K. Kummer, F. Wilhelm, A. Rogalev, and R. I. Smith

Phys. Rev. Materials 6, 014401 (2022) - Published 5 January, 2022

Noncollinear spin state and unusual magnetoresistance in ferrimagnet Co-Gd

Dongdong Chen, Yaohan Xu, Shucheng Tong, Wenhui Zheng, Yiming Sun, Jun Lu, Na Lei, Dahai Wei, and Jianhua Zhao

Phys. Rev. Materials 6, 014402 (2022) - Published 7 January, 2022

Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe-Cr-Mn carbides by means of ab initio based approaches

Lekshmi Sreekala, Poulumi Dey, Tilmann Hickel, and Jörg Neugebauer

Phys. Rev. Materials 6, 014403 (2022) - Published 18 January, 2022

EDITORS' SUGGESTION

Giant doping response of magnetic anisotropy in MnTe

Phys. Rev. Materials 6, 014404 (2022) - Published 18 January, 2022

Noncollinear antiferromagnetic order and effect of spin-orbit coupling in spin-1 honeycomb lattice

Shuyi Li, Manh Duc Le, Vaideesh Loganathan, and Andriy H. Nevidomskyy

Phys. Rev. Materials 6, 014405 (2022) - Published 19 January, 2022

Frustrated magnetic interactions in a cyclacene crystal

R. Ortiz, J. C. Sancho-García, and J. Fernández-Rossier

Phys. Rev. Materials 6, 014406 (2022) - Published 19 January, 2022

Magnetic structure of the double perovskite ${La}_{2} {NiIrO}_{6}$ investigated using neutron diffraction

Shivani Sharma, C. Ritter, D. T. Adroja, G. B. Stenning, A. Sundaresan, and S. Langridge

Phys. Rev. Materials 6, 014407 (2022) - Published 28 January, 2022

Semiconducting materials

Infrared dielectric functions and Brillouin zone center phonons of $α − {Ga}_{2} O_{3}$ compared to $α$ - ${Al}_{2} O_{3}$

Megan Stokey, Rafał Korlacki, Matthew Hilfiker, Sean Knight, Steffen Richter, Vanya Darakchieva, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Yuichi Oshima, Kamruzzaman Khan, Elaheh Ahmadi, and Mathias Schubert

Phys. Rev. Materials 6, 014601 (2022) - Published 7 January, 2022

Trigonal-to-monoclinic structural transition in ${TiSe}_{2}$ due to a combined condensation of $q = (\frac{1}{2}, 0, 0)$ and $(\frac{1}{2}, 0, \frac{1}{2})$ phonon instabilities

Alaska Subedi

Phys. Rev. Materials 6, 014602 (2022) - Published 14 January, 2022

Density-dependent two-dimensional optimal mobility in ultra-high-quality semiconductor quantum wells

Seongjin Ahn and Sankar Das Sarma

Phys. Rev. Materials 6, 014603 (2022) - Published 24 January, 2022

Band gap, effective masses, and energy level alignment of 2D and 3D halide perovskites and heterostructures using DFT-1/2

Boubacar Traore, Jacky Even, Laurent Pedesseau, Mikaël Képénekian, and Claudine Katan

Phys. Rev. Materials 6, 014604 (2022) - Published 31 January, 2022

Superconducting materials

Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides

Moritz Gubler, José A. Flores-Livas, Anton Kozhevnikov, and Stefan Goedecker

Phys. Rev. Materials 6, 014801 (2022) - Published 6 January, 2022

Pressure-driven superconducting dome in the vicinity of CDW in the pyrite-type superconductor ${CuS}_{2}$

L. F. Shi, Z. Y. Liu, J. Li, X. X. Zhang, N. N. Wang, Q. Cui, K. Y. Chen, Q. Y. Liu, P. T. Yang, J. P. Sun, B. S. Wang, Y. Uwatoko, Y. Sui, H. X. Yang, and J.-G. Cheng

Phys. Rev. Materials 6, 014802 (2022) - Published 21 January, 2022

Other electronic materials

Hexagonal-to-base-centered-orthorhombic $4 Q$ charge density wave order in kagome metals ${KV}_{3} {Sb}_{5},$ ${RbV}_{3} {Sb}_{5},$ and ${CsV}_{3} {Sb}_{5}$

Alaska Subedi

Phys. Rev. Materials 6, 015001 (2022) - Published 14 January, 2022

Mapping hidden space-charge distributions across crystalline metal oxide/group IV semiconductor interfaces

S. A. Chambers, M. Chrysler, J. H. Ngai, T.-L. Lee, J. Gabel, B. E. Matthews, S. R. Spurgeon, M. E. Bowden, Z. Zhu, and P. V. Sushko

Phys. Rev. Materials 6, 015002 (2022) - Published 21 January, 2022

Materials for energy harvesting, storage, and generation

Finite-temperature force constants are essential for accurately predicting the thermal conductivity of rutile ${TiO}_{2}$

Bo Fu, Guihua Tang, and Alan J. H. McGaughey

Phys. Rev. Materials 6, 015401 (2022) - Published 13 January, 2022

Electronic and optical properties of ${Si}_{x} {Ge}_{1 - x - y} {Sn}_{y}$ alloys lattice-matched to Ge

Phoebe M. Pearce, Christopher A. Broderick, Michael P. Nielsen, Andrew D. Johnson, and Nicholas J. Ekins-Daukes

Phys. Rev. Materials 6, 015402 (2022) - Published 18 January, 2022

Origin of the weakly temperature-dependent thermal conductivity in ZIF-4 and ZIF-62

Yanguang Zhou, Yixin Xu, Yufei Gao, and Sebastian Volz

Phys. Rev. Materials 6, 015403 (2022) - Published 24 January, 2022

Atomistic insight into the formation dynamics of charged point defects: A classical molecular dynamics study of $F^{+}$ -centers in NaCl

Shuaishuai Yuan, Lev Kantorovich, Alexander L. Shluger, and Kirk H. Bevan

Phys. Rev. Materials 6, 015404 (2022) - Published 28 January, 2022

Soft, molecular, and amorphous materials

Blue phosphorene on Au(111) as a decoupling layer for organic epitaxially grown films

Marco Gruenewald, Maximilian Schaal, Iliyan Karadzhov, Lorenz Brill, Jari Domke, Philip Grimm, Felix Otto, Julian Picker, Paul M. Simon, Hendrik Tamm, Torsten Fritz, and Roman Forker

Phys. Rev. Materials 6, 015601 (2022) - Published 5 January, 2022