Article
Multidisciplinary Sciences
Hongyi Xiao, Ge Zhang, Entao Yang, Robert Ivancic, Sean Ridout, Robert Riggleman, Douglas J. Durian, Andrea J. Liu
Summary: This study introduces a new structuro-elastoplastic (StEP) model to tune the degree of strain localization in disordered solids, based on the stability of the disordered local structure represented by a machine learning-based descriptor called softness. The model exhibits semiquantitative agreement with experimental results for different disordered solids and provides a microscopic understanding of the interplay between structure, plasticity, and elasticity in strain localization.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
News Item
Physics, Multidisciplinary
Nick Oikonomeas-Koppasis, Peter Schall
Summary: A proposed van der Waals-like model provides a unified framework for describing the dynamic solid-liquid transition in mechanically probed soft materials, addressing the current lack of understanding in this area.
Article
Chemistry, Multidisciplinary
Tom A. Young, Joseph J. Silcock, Alistair J. Sterling, Fernanda Duarte
Summary: autodE is an open-source Python package that can calculate reaction energy profiles for organic and organometallic reactions, locating transition states and minima and compatible with multiple electronic structure packages.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Dan Wang, Nannan Luo, Wenhui Duan, Xiaolong Zou
Summary: By utilizing symmetry analysis and first-principles methods, a new approach to achieve high-temperature excitonic BEC in centrosymmetric 2D materials has been proposed, exploiting the parity symmetry of band edges and reduced Coulomb screening. Monolayer TiS3 is used as an example, demonstrating its small exciton mass, small Bohr radius, large binding energy, and long lifetime. The high-temperature character of excitonic BEC is found to be robust against thickness, allowing for experimental observation, and promising candidates for high-temperature excitonic BEC such as monolayer AuBr and BiS2 have been identified in the database.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Medicine, General & Internal
M. Kit Delgado, Anna U. Morgan, David A. Asch, Ruiying Xiong, Austin S. Kilaru, Kathleen C. Lee, David Do, Ari B. Friedman, Zachary F. Meisel, Christopher K. Snider, Doreen Lam, Andrew Parambath, Christian Wood, Chidinma M. Wilson, Michael Perez, Deena L. Chisholm, Sheila Kelly, Christina J. O'Malley, Nancy Mannion, Ann Marie Huffenberger, Susan McGinley, Mohan Balachandran, Neda Khan, Nandita Mitra, Krisda H. Chaiyachati
Summary: The study found that COVID-19 patients enrolled in the COVID Watch service had lower mortality rates at 30 and 60 days, which may be attributed to more frequent telemedicine encounters and earlier presentation to the emergency department.
ANNALS OF INTERNAL MEDICINE
(2022)
Article
Chemistry, Multidisciplinary
Yang Liu, Song Liu, Baichang Li, Won Jong Yoo, James Hone
Summary: Robust ferroelectricity can be achieved in nonferroelectric semiconducting 2H-WSe2 by creating R-stacked bilayers with broken inversion symmetry. The phase transition order of this artificial ferroelectric heterostructure is first-order, with a measured Curie temperature of 353K. The stability of this artificial ferroelectric material is demonstrated through consecutive polarization measurements.
Article
Chemistry, Physical
James Langford, Xi Xu, Yang Yang
Summary: A quantum metric, called the plasmon character index (PCI), has been developed to accurately and efficiently identify and quantify plasmons in molecules. This new method shows excellent agreement with predictions from time-dependent density functional theory while being vastly more computationally efficient. PCI can be a useful tool in the rational design of plasmonic molecules and nanoclusters.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Xueting Tang, Daniel Rossi, Jinwoo Cheon, Dong Hee Son
Summary: Investigated the photoluminescence properties of strongly quantum confined CsPbBr3 quantum dots at low temperatures, and found that electronic coupling between dots can cause redshift of photoluminescence, narrowing of bright-dark exciton level splitting, and acceleration of photoluminescence decay.
CHEMISTRY OF MATERIALS
(2022)
Article
Astronomy & Astrophysics
Rae J. Holcomb, Paul Robertson, Patrick Hartigan, Ryan J. Oelkers, Caleb Robinson
Summary: SpinSpotter is a powerful and automated algorithm for extracting stellar rotation periods from large photometric data sets with minimal supervision. It is applied to a sample of approximately 130,000 main-sequence stars observed by the Transiting Exoplanet Survey Satellite and identifies rotation periods for 13,504 stars. The sample shows good agreement with known values from the literature and reveals key differences compared to previously identified populations of rotators in the Kepler field, particularly a large population of fast-rotating M dwarfs. The rotating stars sample provides a valuable dataset for future gyrochronological studies and can be used in combination with proper motions and distances from Gaia to search for regions with high densities of young stars and identify areas of recent star formation and undiscovered moving group members.
ASTROPHYSICAL JOURNAL
(2022)
Article
Education & Educational Research
Zongwen Fan, Raymond Chiong
Summary: Digital capabilities are becoming increasingly important in universities, but there is a lack of previous research on assessing these capabilities in courses. This study uses machine learning models to automatically identify digital capabilities and finds that support vector machines perform the best.
EDUCATION AND INFORMATION TECHNOLOGIES
(2023)
Article
Multidisciplinary Sciences
S. Guddala, F. Komissarenko, S. Kiriushechkina, A. Vakulenko, M. Li, V. M. Menon, A. Alu, A. B. Khanikaev
Summary: Topological photonics offers enhanced control over electromagnetic fields by providing a platform for robust trapping and guiding of topological states of light, enabling the control and guidance of hybrid states of light and lattice vibrations. The observed topological edge states of phonon-polaritons carry nonzero angular momentum locked to their propagation direction, enabling their robust transport.
Article
Biochemical Research Methods
Xuan Xiao, Yu-Tao Shao, Zhen-Tao Luo, Wang-Ren Qiu
Summary: This paper aims to identify 5-methylcytosine sites in human promoters and constructs a predictor called m5C-HPromoter. The results demonstrate that m5C-HPromoter has good performance in terms of accuracy and sensitivity, and shows improvement compared to existing predictors.
CURRENT BIOINFORMATICS
(2022)
Article
Physics, Multidisciplinary
Shuangzan Lu, Hyoungdo Nam, Penghao Xiao, Mengke Liu, Yanping Guo, Yusong Bai, Zhengbo Cheng, Jinghao Deng, Yanxing Li, Haitao Zhou, Graeme Henkelman, Gregory A. Fiete, Hong-Jun Gao, Allan H. MacDonald, Chendong Zhang, Chih-Kang Shih
Summary: The study created a hybrid magnetism/superconductivity (M=SC) system with only sp electronic levels by placing a PTCDA molecular monolayer on ultrathin Pb films. The magnetic moments come from unpaired molecular orbitals due to interfacial charge transfers. Distinct tunneling spectroscopic features of a Kondo screened pi electron impurity lattice in the regime of TK >> Δ were observed, indicating the formation of a two-dimensional bound states band.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
A. A. Aligia
Summary: The system of an iron phthalocyanine molecule on the Au(111) surface has been studied recently due to its peculiar properties. In particular, several surprising results of scanning tunneling spectroscopy changing the position of the molecule and applying magnetic field can be explained by the non-Landau Fermi liquid state of a two-channel spin-1 Kondo model with anisotropy. The localized orbitals near the Fermi level are three, one of symmetry z2 and two (nearly) degenerate ?? orbitals of symmetry xz and yz. Previous studies using the numerical renormalization group neglected one of these orbitals to render the problem tractable. Here we investigate, using a slave-boson mean-field approximation, if the splitting S between ?? orbitals caused by spin-orbit coupling (SOC) justifies this approximation. We obtain an abrupt transition from a three-band regime to a two-band one at a value of S, which is about 1/3 of the atomic SOC for Fe, justifying the two-band model for the system.
Article
Materials Science, Multidisciplinary
L. Fratino, S. Bag, A. Camjayi, M. Civelli, M. Rozenberg
Summary: The resistive collapse of the Mott insulator state in the dimer Hubbard model was studied, revealing the existence of an intermediate bad metallic phase with exotic features such as a pseudogap, orbital selectivity, and a first-order metal-metal transition.
Article
Multidisciplinary Sciences
Siyu Liu, Pengyue Gao, Andreas Hermann, Guochun Yang, Jian Lv, Yanming Ma, Ho-Kwang Mao, Yanchao Wang
Summary: A hitherto unknown sulfur-oxygen compound, S3O4, is found to be stable under high-pressure conditions. This compound is speculated to be produced via redox reactions involving subducted sulfur-bearing minerals and iron, and decomposes into sulfur dioxide and sulfur at shallow depths. These findings may provide a resolution to the excess sulfur degassing paradox during volcanic eruptions and offer a viable mechanism for sulfur exchange between Earth's surface and the lower mantle.
Article
Physics, Applied
Baoyin Xu, Haozhe Du, Bin Yang, Zhanhui Ding, Xiancheng Wang, Yanchao Wang, Ziheng Li, Yongfeng Li, Bin Yao, Hong-An Ma, Yucheng Lan
Summary: The exploration of novel ultrawide bandgap (UWBG) semiconductors is an important research focus, with B-C-N compounds attracting attention due to their unique electronic structure and semiconductor properties. However, the lack of high-quality crystals has limited their potential as UWBG devices. In this study, B-C-N compounds were synthesized from graphite and hexagonal boron nitride, resulting in layered materials with intercalated graphene layers. The measured optical bandgaps and electronic properties of these compounds can be regulated by the carbon content.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Jessica A. Martinez, Lukas Paetow, Johannes Tolle, Xuecheng Shao, Pablo Ramos, Johannes Neugebauer, Michele Pavanello
Summary: Understanding and predicting the properties of molecular liquids is difficult due to cooperative behavior among the molecules. In this study, we analyze the ionization potential (IP) of liquid water by dissecting its contributions from individual molecules using periodic subsystem DFT. We identify and evaluate four electronic contributions to the IP: mean-field, electronic correlation, interaction with and polarization of the environment. We also analyze their impact on the IP relative to the structural fluctuation of liquid water.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Multidisciplinary Sciences
Kui Wang, Chang Liu, Guangtao Liu, Xiaohui Yu, Mi Zhou, Hongbo Wang, Changfeng Chen, Yanming Ma
Summary: The article presents experimental evidence for a three-dimensional anomalous metallic state (AMS) in compressed titanium metal, which exhibits unique transport properties. This discovery provides an important platform for further understanding of AMS and its transport behaviors.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Hui Wang, Pascal T. Salzbrenner, Ion Errea, Feng Peng, Ziheng Lu, Hanyu Liu, Li Zhu, Chris J. Pickard, Yansun Yao
Summary: The discovery of a 250-kelvin superconducting lanthanum polyhydride under high pressure is a significant step towards achieving room-temperature superconductivity. X-ray diffraction studies reveal the presence of a non-stoichiometric polyhydride responsible for the superconductivity. The study also discovers the existence of significant nuclear quantum effects in the polyhydride and demonstrates the occurrence of quantum proton diffusion in the rigid lanthanum lattice.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Xiaoyang Wang, Zhenyu Wang, Pengyue Gao, Chengqian Zhang, Jian Lv, Han Wang, Haifeng Liu, Yanchao Wang, Yanming Ma
Summary: This study reported an extensive exploration of the energy landscape of lithium (Li) using an advanced crystal structure search method and a machine learning approach. Four complex Li crystal structures containing up to 192 atoms in the unit cell were predicted, and they were found to be energetically competitive with known Li structures. These findings offer a viable solution to the yet unidentified crystalline phases of Li and demonstrate the predictive power of the global structure search method in conjunction with accurate machine learning potentials for discovering complex crystal structures.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Xu Yan, Sheng Wang, Yuanhui Sun, Yong Liu, Yanchao Wang, Guochun Yang
Summary: By using first-principle calculations, we identified 31 stable monolayer borophene polymorphs on metal substrates. Two novel semiconducting bilayer borophene structures were screened by integrating these monolayers. Factors affecting the electronic properties and interlayer bond position preference of bilayer borophenes were systematically investigated.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
P. F. Shanab, X. Han, X. Li, Z. Y. Liu, P. T. Yang, B. S. Wang, J. F. Wang, H. Y. Liu, Y. G. Shi, J. P. Sun, J. -g. Cheng
Summary: We successfully achieved the pressure-induced metallization of van der Waals cluster Mott insulator Nb3Cl8 through high-pressure measurements and calculations, and revealed the band-structure reconstruction and structural phase transition.
MATERIALS TODAY PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Xin-Ling He, Peiyu Zhang, Yuan Ma, Hefei Li, Xin Zhong, Yanchao Wang, Hanyu Liu, Yanming Ma
Summary: Researchers predict a ternary hydride, YSrH22, by introducing an additional metal element into the binary hydride. The H electron density of states at the Fermi level in YSrH22 is significantly enhanced compared to the parent hydride, which could lead to higher superconductivity.
Article
Materials Science, Multidisciplinary
Xinran Liu, Hong Jian Zhao, Laurent Bellaiche, Yanming Ma
Summary: This article demonstrates the occurrence of sizable Zeeman spin splittings with persistent spin textures in antiferromagnetic semiconductors. By symmetry analysis, the magnetic point groups that can exhibit this effect are identified, providing theoretical guidelines for screening suitable antiferromagnetic materials. First-principles calculations confirm CaTcO3 as an antiferromagnetic semiconductor showcasing sizable Zeeman spin splittings that may be controllable by a magnetic field and accompanied by persistent spin textures.
Article
Materials Science, Multidisciplinary
Guangyang Dai, Yating Jia, Bo Gao, Yi Peng, Jianfa Zhao, Yanming Ma, Changfeng Chen, Jinlong Zhu, Quan Li, Runze Yu, Changqing Jin
Summary: Recently, the hourglass-shaped dispersion of topological insulators (TIs) KHgX (X = As, Sb, Bi) has aroused great interest. These materials, unlike previously tested TIs protected by time-reversal or mirror crystal symmetries, were proposed as the first class of materials whose band topology depends on nonsymmorphic symmetries. As a result, KHgX exhibits many exotic properties, such as hourglass-shaped electronic channels and three-dimensional doubled quantum spin Hall effects. However, there have been minimal high-pressure experimental studies on these nonsymmorphic TIs. In this study, we conducted high-pressure electrical measurements up to 55 GPa, as well as high-pressure X-ray diffraction measurements and high-pressure structure prediction on KHgAs. We observed a pressure-induced semiconductor-metal transition between approximately 16 and 20 GPa, followed by the emergence of superconductivity with a transition temperature (Tc) of around 3.5 K at approximately 21 GPa. The Tc was further enhanced to a maximum of around 6.6 K at 31.8 GPa and then gradually decreased until 55 GPa. Additionally, we observed three high-pressure phases within the range of 55 GPa and determined their crystal structures. Our findings provide insights into the high-pressure phase diagram of KHgAs and unveil the pressure-induced superconductivity in nonsymmorphic TIs, which can facilitate further research on superconductivity and topologically nontrivial features protected by nonsymmorphic symmetries.
NPG ASIA MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Linlin Liu, Yu Xie, John S. Tse, Yanming Ma
Summary: Based on first-principles calculations, it is found that two-dimensional alkali metal indium phosphorus trichalcogenides possess excellent stability and great potential for solar energy conversion, especially in excitonic solar cells with high photovoltaic performance.
MATERIALS ADVANCES
(2023)
