Article
Materials Science, Multidisciplinary
Ashok K. Verma, P. Modak, Fabian Schrodi, Alex Aperis, Peter M. Oppeneer
Summary: The role of specific phonon mode symmetries for room-temperature superconductivity in atomic hydrogen under high pressure is investigated. It is found that the E-u phonon modes are the dominant driving force for high critical temperatures. Increasing pressure leads to a higher transition temperature and a surprisingly reduced total electron-phonon coupling strength due to an enhanced contribution from the E-u phonon mode. Additionally, the momentum anisotropy of the superconducting gap is relatively small.
Article
Physics, Multidisciplinary
Bin Li, Yeqian Yang, Yuxiang Fan, Cong Zhu, Shengli Liu, Zhixiang Shi
Summary: This study discovered the superconductivity of LuBeH8 compound under high pressure and revealed the electron-phonon coupling and the variation of superconducting critical temperature with pressure. These findings are significant for the search of new high-temperature superconducting materials.
CHINESE PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Imran Ali, Yanqiang Han, Qingfang Ji, Yongli Zhang, Zhiyun Wei, Jinjin Li
Summary: This study utilized density functional theory to calculate the polymorphs and phase transitions of aspirin, revealing that a phase transformation occurs at higher pressures and near room temperatures. The findings provide valuable guidance for the design, production, and storage of drugs.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2022)
Article
Engineering, Environmental
Wei Wu, Zhenyao Wei, Jun Wang, Jian Shang, Man Wang, Shang-Sen Chi, Qingrong Wang, Leilei Du, Tian Zhang, Zijian Zheng, Yonghong Deng
Summary: This study reports the first fabrication of room-temperature flexible solid-state batteries with high energy density, achieved by in situ integration of an ultrathin hybrid electrolyte layer between high-energy anode/cathode electrodes, resulting in low resistance, superior flexibility, and excellent cycling stability. The battery also demonstrates a high theoretical energy density and great flexibility, indicating potential for high-performance applications in future flexible electronics.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Tiange Bi, Andrew Shamp, Tyson Terpstra, Russell J. Hemley, Eva Zurek
Summary: Evolutionary crystal structure prediction searches have revealed several metastable phases in the ternary Li-F-H system, with HnFn+1- anions and Li+ cations. The analysis of bonding within the HnFn+1- molecules, as well as the presence of other structural motifs such as LiF slabs and H3+ molecules in some structures, were conducted. The study also predicted the stability and properties of the different phases, including the insulators closest to the hull and the metallic LiF3H with a predicted vanishingly small superconducting critical temperature.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Shulin Yang, Gui Lei, Lun Tan, Huoxi Xu, Juan Xiong, Zhao Wang, Haoshuang Gu
Summary: A series of novel ribbon-like Fe-doped orthorhombic MoO3 nanoribbons were synthesized and showed promising hydrogen sensing performance, with the size of the nanoribbons inversely related to the Fe dopant concentration. Fe doping of 6% in alpha-MoO3 exhibited excellent gas sensing properties to 500 ppm H-2 at room temperature.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Yuan Su, Haiyan Wang, Simin Li, Weiguo Sun, Dan Li, Feng Peng
Summary: Phosphides have wide-ranging applications due to their excellent optical, mechanical, and catalytic properties. Through structure searching and first-principles calculations, the phase diagram and properties of aluminum phosphides under high pressures have been determined. The results show stable unconventional stoichiometries of Al2P, AlP2, and AlP3, with AlP2 even being dynamically stable at atmospheric pressure. The electronic properties indicate that AlP3 and AlP2 become superconductors at high pressures. This research provides insights into chemical bonding in aluminum phosphides and offers a direction for synthesizing multifunctional materials under high pressures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Crystallography
Imran Ali, Jiequn Tang, Yanqiang Han, Zhiyun Wei, Yongli Zhang, Jinjin Li
Summary: In this study, the stability and phase transition between two forms of triclabendazole were investigated using quantum mechanical calculations. The results revealed that form I was more stable than form II at atmospheric pressure and room temperature, while form II became more stable under high pressures. This research is important for understanding the structure and stability of the drug, and can guide drug design.
Article
Chemistry, Physical
Juan Rogelio Tena-Garcia, Alejandro Casillas-Ramirez, Ricardo Guerrero-Ortiz, David Ricardo Poire de la Cruz, Karina Suarez-Alcantara
Summary: The dehydrogenation temperature of LiAlH4 can be significantly reduced by producing mixtures with ZrCl4 through ball milling at low temperatures. This method allows for efficient hydrogen release by achieving small aggregate size and preventing substantial decomposition. However, the LiAlH4/ZrCl4 mixtures are unstable and difficult to handle. The dehydrogenation pathway is changed in the mixtures, resulting in the formation of Al, LiCl, Zr, and H2 as the main products.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Y. E. Divo-Matos, R. C. Cruz-Rodriguez, L. Reguera, E. Reguera
Summary: This contribution presents a new model for gas adsorption isotherm at high pressures, derived from the Redlich-Kwong's equation of state, which considers the adsorption space as a fitting parameter unlike the frequently used Zhou model. The proposed model is validated through comparison with hydrogen adsorption isotherms in various porous solids, and the effects of model parameters on the isotherm shape are discussed in detail. This model has potential applications for evaluating adsorption data for gases above their critical temperature, particularly for hydrogen adsorption in porous solids.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Wenting Zhang, Fubo Tian, Yansun Yao, Xiaoli Huang, Hui Xie, Yanping Huang, Defang Duan, Tian Cui
Summary: New functional materials based on chalcogenides, including metallic compounds SbS and SbS2 obtained through pressure-induced decomposition of Sb2S3, exhibit superconducting behavior at high pressures. The superconducting state in the decomposed sample is confirmed through diffraction data, with SbS identified as the key component responsible for superconductivity. The experimental results show a nearly linear increase in Tc with applied pressure, reaching 6.6 K at 75.0 GPa.
Article
Chemistry, Physical
Xin Zhong, Xue Li, Lihua Yang, Dandan Wang, Xin Qu, Hanyu Liu
Summary: Extensive swarm-intelligence structure searching simulations on the Li-Ag system at high pressures have predicted the stabilization of Li4Ag and identified several pressured-stabilized structures. Further calculations reveal the metallic feature of predicted structures, indicating a strong interaction between Li atoms and the formation of Li-ring configurations in Li-rich Li-Ag structures. The results highlight the role of pressure in determining stability for unexpected stoichiometry in the Li-Ag system.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Shoutao Zhang, Qiuping Yang, Xiaohua Zhang, Kaixuan Zhao, Hong Yu, Li Zhu, Hanyu Liu
Summary: Research interest in gold science has been increasing due to its diverse physical and chemical properties. By utilizing crystal structural search and first-principles calculations, researchers have predicted stable Li-Au-H compounds under compression, including ones with gold-to-hydrogen bonding. These compounds exhibit diverse arrangements of gold atoms and possess superconducting and semiconducting properties. These findings provide insights into the structures, electron properties, bonding behavior, and stability mechanisms of ternary Li-Au-H and F-Au-H compounds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Xiao-hui Wang, Fa-wei Zheng, Zhuo-wei Gu, Fu-li Tan, Jian-heng Zhao, Cang-li Liu, Cheng-wei Sun, Jian Liu, Ping Zhang
Summary: Recent research has discovered clathrate metal hydride structures that may allow for room temperature superconductivity under high pressure conditions, especially the clathrate uranium hydrides. These structures contain hydrogen cages with stoichiometries of H-24, H-29, and H-32, where hydrogen atoms are covalently bonded to each other and uranium atoms are located at the centers of the cages. In particular, a UH10 clathrate structure with H-32 cages is predicted to have a superconducting critical temperature (Tc) higher than 77 K under high pressures.
Article
Chemistry, Physical
Yanqiang Han, Zhilong Wang, Jinjin Li
Summary: A newly efficient approach based on neural network and fragment method is proposed for predicting the phase transition of solid crystal structures with high accuracy and low computational cost, offering a solution to the extreme calculation cost in high-pressure molecular crystal research.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Nisha Geng, Katerina P. Hilleke, Li Zhu, Xiaoyu Wang, Timothy A. Strobel, Eva Zurek
Summary: Density functional theory (DFT) calculations were performed on compounds with up to two different metal atoms, and it was found that the size of the metal cation is crucial for the stability of the B-C framework. High-throughput DFT calculations identified 22 dynamically stable XYB6C6 binary-guest compounds, expanding the number of synthesizable phases. The average oxidation state of the metal atoms can tune the density of states and superconducting critical temperature, with KPbB6C6 predicted to have the highest Tc among the studied phases.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
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)
Correction
Chemistry, Multidisciplinary
Nisha Geng, Katerina P. Hilleke, Li Zhu, Xiaoyu Wang, Timothy A. Strobel, Eva Zurek
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(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
Rishi Rao, Li Zhu
Summary: Ferroelectric photovoltaics, as promising alternatives to conventional solar cells, have attracted attention due to their ability to surpass the Shockley-Queisser limit and generate higher open-circuit voltage. However, their current efficiency is limited due to energy mismatch and reduced polarization. In this study, we investigate the properties of polar oxynitrides under epitaxial strain and demonstrate their potential for enhanced photovoltaic performance. These materials exhibit optimal band gaps and substantial polarization, suggesting strain engineering as a practical strategy for improving their properties and paving the way for future advancements in photovoltaic technology.
JOURNAL OF PHYSICAL CHEMISTRY C
(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)
Correction
Chemistry, Multidisciplinary
Nisha Geng, Katerina P. Hilleke, Li Zhu, Xiaoyu Wang, Timothy A. Strobel, Eva Zurek
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(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
Physics, Multidisciplinary
Li Zhu, Hanyu Liu, Maddury Somayazulu, Yue Meng, Piotr A. Gunka, Thomas B. Shiell, Curtis Kenney-Benson, Stella Chariton, Vitali B. Prakapenka, Hyeok Yoon, Jarryd A. Horn, Johnpierre Paglione, Roald Hoffmann, R. E. Cohen, Timothy A. Strobel
Summary: We predict superconductivity in the carbon-boron clathrate SrB3C3 with a critical temperature (Tc) range of 27-43 K for certain Coulomb pseudopotential (mu*) values (0.17-0.10). Experimental measurements of electrical transport under extreme synthesis conditions (>3000 K at 50 GPa) show resistivity drops consistent with the calculated magnitude and pressure dependence of superconductivity for mu* approximately 0.15, and magnetic field measurements indicate an onset Tc of approximately 20 K at 40 GPa. Carbon-based clathrates present a new class of superconductors with potential tunable properties and metastable persistence at ambient conditions, similar to other covalent metals and doped fullerenes.
PHYSICAL REVIEW RESEARCH
(2023)
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)