Volume 5, Issue 10

October 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Role of locally polar regions in the superconductivity of $SrTi O_{3}$

Salva Salmani-Rezaie, Hanbyeol Jeong, Ryan Russell, John W. Harter, and Susanne Stemmer

Phys. Rev. Materials 5, 104801 (2021) - Published 6 October, 2021

A possible cooperation between ferroelectric and superconducting order parameters in SrTiO $_{3}$ has long been suspected. Here, the authors find that the superconducting critical temperature of SrTiO $_{3}$ correlates with the length scale of polar order. The findings point to spin-orbit coupling as an important ingredient in the superconductivity of SrTiO $_{3}$ . The ability to control the size of the polar domains in thin films opens up new opportunities to control the superconductivity in SrTiO $_{3}$ and other superconductors that exhibit local polar order

EDITORS' SUGGESTION

Ab initio prediction of nontrivial topological band and superconductivity in stable metallic Si allotropes at ambient pressure

Yoon-Gu Kang, In-Ho Lee, Myung Joon Han, and Kee Joo Chang

Phys. Rev. Materials 5, 104802 (2021) - Published 13 October, 2021

Silicon is a semiconductor and widely used as the key element for modern electronic devices. Various metallic superconducting phases have been reported, but most retain their crystal structure at high pressures. Thus, it remains a challenge to search for potential superconducting Si allotropes. In this article, the authors propose novel metallic Si allotropes that meet the conditions for dynamic, mechanical, and thermal stability at ambient pressure through machine learning and first-principles electronic structure calculations. The new allotropes are superconductors and even exhibit a nontrivial band topology, providing a promising platform for realizing a topological superconducting state in all-Si systems.

EDITORS' SUGGESTION

High-throughput crystal structure solution using prototypes

Sean D. Griesemer, Logan Ward, and Chris Wolverton

Phys. Rev. Materials 5, 105003 (2021) - Published 25 October, 2021

Numerous experimentally observed inorganic compounds are missing from materials databases due to challenges in solving their crystal structures from diffraction data. The authors present a rapid DFT-based structure solution method and use it to conduct high-throughput structure solutions for hundreds of previously unsolved compounds. This effort has yielded 520 experimentally observed, newly solved crystal structures, a remarkable expansion that could prove valuable across a wide range of applications.

EDITORS' SUGGESTION

Singular angular magnetoresistance and sharp resonant features in a high-mobility metal with open orbits, ${ReO}_{3}$

Nicholas P. Quirk, Loi T. Nguyen, Jiayi Hu, R. J. Cava, and N. P. Ong

Phys. Rev. Materials 5, 105004 (2021) - Published 27 October, 2021

The oxide ReO3 is one of the most conductive materials known. At 4 Kelvin, its resistivity is 6-10 times lower than that in high-purity gold and the electronic mean free path is 25 microns. It has an open Fermi surface comprised of intersecting cylinders. When an external magnetic field is applied, it exhibits a huge magnetoresistance with a highly singular angular dependence. Tilting the field in the longitudinal plane leads to a sharp decrease in the resistivity whereas tilting in the perpendicular direction sharply increases it. The authors analyze the experimental data using the Shockley-Chambers tube integral, showing that slight tilts lead to the obstruction of closed orbits on the Fermi surface which re-attach to form open orbits. The associated shadowing effect leads to a new way to measure the Fermi wavevector. However, the tube integral approach does not account for very narrow peaks observed at small tilt angles.

LETTERS

Magnetic, ferroelectric, and multiferroic materials

LETTER

Towards hexagonal $C_{2 v}$ systems with anisotropic Dzyaloshinkii-Moriya interaction: Characterization of epitaxial $Co (10 \bar{1} 0) / Pt (110)$ multilayer films

Yukun Liu, Michael D. Kitcher, Marc De Graef, and Vincent Sokalski

Phys. Rev. Materials 5, L101401 (2021) - Published 28 October, 2021

LETTER

First-principles calculations on the spin anomalous Hall effect of ferromagnetic alloys

Yoshio Miura and Keisuke Masuda

Phys. Rev. Materials 5, L101402 (2021) - Published 29 October, 2021

ARTICLES

Crystal growth, crystallization, and kinetics

Tuning crystal structure of potassium dihydrogen phosphate at ambient conditions

Yufeng Zhang, Huang Huang, Yile Li, Wei Liu, Jie Jiang, Kai Guo, Ruobing Yi, Ziqi Fei, Xue-ao Zhang, Rui Mu, Xing Liu, Liang Chen, and Haiping Fang

Phys. Rev. Materials 5, 103401 (2021) - Published 15 October, 2021

Changes in the crystallization sequence upon sulfur addition in the ${Zr}_{52.5} {Cu}_{17.9} {Ni}_{14.6} {Al}_{10} {Ti}_{5}$ bulk metallic glass-forming liquid revealed by in situ high-energy x-ray diffraction

Benedikt Bochtler, Jessica Marcela Mariño-Salguero, Alexander Kuball, Oliver Gross, Fan Yang, Andreas Meyer, Thomas Buslaps, Uta Rütt, and Ralf Busch

Phys. Rev. Materials 5, 103402 (2021) - Published 28 October, 2021

Structural and mechanical properties

Atomic and microstructural origins of stored energy release in neutron-irradiated silicon carbide

D. J. Sprouster, T. Koyanagi, D. L. Drey, Y. Katoh, and L. L. Snead

Phys. Rev. Materials 5, 103601 (2021) - Published 8 October, 2021

Mitigating amorphization in superhard boron carbide by microalloying-induced stacking fault formation

Qi An

Phys. Rev. Materials 5, 103602 (2021) - Published 12 October, 2021

Long-range hydrogen-binding effects of carbide interfaces in iron

Xiaochuan Tang, Rofiques Salehin, Gregory B. Thompson, and Christopher R. Weinberger

Phys. Rev. Materials 5, 103603 (2021) - Published 14 October, 2021

Role of chemical disorder and local ordering on defect evolution in high-entropy alloys

Shijun Zhao

Phys. Rev. Materials 5, 103604 (2021) - Published 18 October, 2021

Development of new methods for materials

Automated free-energy calculation from atomistic simulations

Sarath Menon, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz

Phys. Rev. Materials 5, 103801 (2021) - Published 11 October, 2021

Topological transitions during grain growth on a finite element mesh

Erdem Eren and Jeremy K. Mason

Phys. Rev. Materials 5, 103802 (2021) - Published 13 October, 2021

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W

Alexandra M. Goryaeva, Julien Dérès, Clovis Lapointe, Petr Grigorev, Thomas D. Swinburne, James R. Kermode, Lisa Ventelon, Jacopo Baima, and Mihai-Cosmin Marinica

Phys. Rev. Materials 5, 103803 (2021) - Published 21 October, 2021

Two-dimensional materials

First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus $Bi X Y$ ( $X = S, Se, Te$ and $Y = F, Cl, Br, I$ ) monolayers

M. Jahangirzadeh Varjovi and E. Durgun

Phys. Rev. Materials 5, 104001 (2021) - Published 12 October, 2021

Magnetism and piezoelectricity in stable transition metal silicate monolayers

Kayahan Saritas, Nassar Doudin, Eric I. Altman, and Sohrab Ismail-Beigi

Phys. Rev. Materials 5, 104002 (2021) - Published 28 October, 2021

Viable substrates for the honeycomb-borophene growth

Ze Yu, Sheng Meng, and Miao Liu

Phys. Rev. Materials 5, 104003 (2021) - Published 28 October, 2021

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Shota Ono

Phys. Rev. Materials 5, 104004 (2021) - Published 29 October, 2021

Topological and Dirac materials

Nodal points in three-dimensional carbon networks without inversion symmetry

Wenjie Wu, Yuee Xie, and Yuanping Chen

Phys. Rev. Materials 5, 104201 (2021) - Published 20 October, 2021

Magnetic, ferroelectric, and multiferroic materials

Magnetic-field-induced structural phase transition and giant magnetoresistance in ${La}_{0.85} {Ce}_{0.15} {Fe}_{12} B_{6}$

L. V. B. Diop, T. Faske, O. Isnard, and W. Donner

Phys. Rev. Materials 5, 104401 (2021) - Published 4 October, 2021

Importance of intersite Hubbard interactions in $β − {MnO}_{2}$ : A first-principles $DFT + U + V$ study

Ruchika Mahajan, Iurii Timrov, Nicola Marzari, and Arti Kashyap

Phys. Rev. Materials 5, 104402 (2021) - Published 4 October, 2021

Identification of hidden orbital contributions in the ${La}_{0.65} {Sr}_{0.35} {MnO}_{3}$ valence band

F. Offi, K. Yamauchi, S. Picozzi, V. Lollobrigida, A. Verna, C. Schlueter, T.-L. Lee, A. Regoutz, D. J. Payne, A. Petrov, G. Vinai, G. M. Pierantozzi, T. Pincelli, G. Panaccione, and F. Borgatti

Phys. Rev. Materials 5, 104403 (2021) - Published 7 October, 2021

Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts

Jaye K. Harada, Kenneth R. Poeppelmeier, and James M. Rondinelli

Phys. Rev. Materials 5, 104404 (2021) - Published 11 October, 2021

Quantum spin fluctuations and hydrogen bond network in the antiferromagnetic natural mineral henmilite

Hajime Yamamoto, Terutoshi Sakakura, Harald O. Jeschke, Noriyuki Kabeya, Kanata Hayashi, Yuya Ishikawa, Yutaka Fujii, Shunji Kishimoto, Hajime Sagayama, Kei Shigematsu, Masaki Azuma, Akira Ochiai, Yukio Noda, and Hiroyuki Kimura

Phys. Rev. Materials 5, 104405 (2021) - Published 13 October, 2021

Influence of Cr substitution on the reversibility of the magnetocaloric effect in Ni-Cr-Mn-In Heusler alloys

C. Salazar-Mejía, P. Devi, S. Singh, C. Felser, and J. Wosnitza

Phys. Rev. Materials 5, 104406 (2021) - Published 13 October, 2021

Machine learning prediction of thermodynamic and mechanical properties of multicomponent Fe-Cr-based alloys

B. O. Mukhamedov, K. V. Karavaev, and I. A. Abrikosov

Phys. Rev. Materials 5, 104407 (2021) - Published 18 October, 2021

Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites

L. T. Nguyen, X. Gui, H. E. Mitchell Warden, and R. J. Cava

Phys. Rev. Materials 5, 104408 (2021) - Published 19 October, 2021

Electronic and magnetic properties of iridium ilmenites $A {IrO}_{3}$ $(A = Mg, Zn, and Mn)$

Seong-Hoon Jang and Yukitoshi Motome

Phys. Rev. Materials 5, 104409 (2021) - Published 20 October, 2021

Untangling the structural, magnetic dipole, and charge multipolar orders in ${Ba}_{2} {MgReO}_{6}$

Aria Mansouri Tehrani and Nicola A. Spaldin

Phys. Rev. Materials 5, 104410 (2021) - Published 26 October, 2021

Pressure-induced structural phase transition and suppression of Jahn-Teller distortion in the quadruple perovskite structure

V. S. Bhadram, B. Joseph, D. Delmonte, E. Gilioli, B. Baptiste, Y. Le Godec, R. P. S. M. Lobo, and A. Gauzzi

Phys. Rev. Materials 5, 104411 (2021) - Published 26 October, 2021

Structural origin of the $J_{eff} = 1 / 2$ antiferromagnetic phase in Ga-doped ${Sr}_{2} Ir O_{4}$

H. W. Wang, L. Y. Zhang, N. Hu, B. You, Y. T. Chang, S. L. Yuan, C. L. Lu, and J.-M. Liu

Phys. Rev. Materials 5, 104412 (2021) - Published 28 October, 2021

Thermal and magnetic properties and optical spectroscopy of $Sm {Cr}_{3} {({BO}_{3})}_{4}$

K. N. Boldyrev, N. N. Kuz'min, A. A. Mukhin, V. Yu. Ivanov, E. A. Dobretsova, E. A. Popova, S. Yu. Gavrilkin, N. I. Leonyuk, V. V. Maltsev, B. Z. Malkin, and M. N. Popova

Phys. Rev. Materials 5, 104413 (2021) - Published 29 October, 2021

Semiconducting materials

$GaN / {SiO}_{2}$ interface that does not create states within the band gap: A theoretical prediction

Kengo Nishio, Takehide Miyazaki, and Mitsuaki Shimizu

Phys. Rev. Materials 5, 104601 (2021) - Published 1 October, 2021

Point defects in $p$ -type transparent conductive $Cu M O_{2}$ ( $M = Al$ , Ga, In) from first principles

Tomoya Gake, Yu Kumagai, Akira Takahashi, and Fumiyasu Oba

Phys. Rev. Materials 5, 104602 (2021) - Published 8 October, 2021

Tuning band alignment at a semiconductor-crystalline oxide heterojunction via electrostatic modulation of the interfacial dipole

M. Chrysler, J. Gabel, T.-L. Lee, A. N. Penn, B. E. Matthews, D. M. Kepaptsoglou, Q. M. Ramasse, J. R. Paudel, R. K. Sah, J. D. Grassi, Z. Zhu, A. X. Gray, J. M. LeBeau, S. R. Spurgeon, S. A. Chambers, P. V. Sushko, and J. H. Ngai

Phys. Rev. Materials 5, 104603 (2021) - Published 8 October, 2021

High thermal conductivity and thermal boundary conductance of homoepitaxially grown gallium nitride (GaN) thin films

Yee Rui Koh, Md Shafkat Bin Hoque, Habib Ahmad, David H. Olson, Zeyu Liu, Jingjing Shi, Yekan Wang, Kenny Huynh, Eric R. Hoglund, Kiumars Aryana, James M. Howe, Mark S. Goorsky, Samuel Graham, Tengfei Luo, Jennifer K. Hite, W. Alan Doolittle, and Patrick E. Hopkins

Phys. Rev. Materials 5, 104604 (2021) - Published 14 October, 2021

Electroreflectance of ${Cu}_{2} ({Cd}_{1 - x}, {Zn}_{x}) Sn S_{4}$ thin film solar cells

S. Levcenko, S. S. Hadke, L. H. Wong, and T. Unold

Phys. Rev. Materials 5, 104605 (2021) - Published 14 October, 2021

Short-range order in SiSn alloy enriched by second-nearest-neighbor repulsion

Xiaochen Jin, Shunda Chen, and Tianshu Li

Phys. Rev. Materials 5, 104606 (2021) - Published 18 October, 2021

Superconducting materials

EDITORS' SUGGESTION

Role of locally polar regions in the superconductivity of $SrTi O_{3}$

Salva Salmani-Rezaie, Hanbyeol Jeong, Ryan Russell, John W. Harter, and Susanne Stemmer

Phys. Rev. Materials 5, 104801 (2021) - Published 6 October, 2021

EDITORS' SUGGESTION

Ab initio prediction of nontrivial topological band and superconductivity in stable metallic Si allotropes at ambient pressure

Yoon-Gu Kang, In-Ho Lee, Myung Joon Han, and Kee Joo Chang

Phys. Rev. Materials 5, 104802 (2021) - Published 13 October, 2021

Other electronic materials

Oxygen transport in single-crystal ${LaAlO}_{3}$ substrates

Christian Schwab, Henning Schraknepper, and Roger A. De Souza

Phys. Rev. Materials 5, 105001 (2021) - Published 4 October, 2021

Large magnetoresistance of a compensated metal ${Cu}_{2} Sb$ correlated with its Fermi surface topology

Mizuki Endo, Hideyuki Kawasoko, Seigo Soma, Kunihiko Yamauchi, Miho Kitamura, Koji Horiba, Hiroshi Kumigashira, Noriaki Kimura, Tamio Oguchi, Takafumi Sato, and Tomoteru Fukumura

Phys. Rev. Materials 5, 105002 (2021) - Published 6 October, 2021

EDITORS' SUGGESTION