Article
Chemistry, Physical
Rui-Zhou Zhang, Xing-Hao Cui, Hong-Ling Cui, Xiao-Hong Li
Summary: The electronic and magnetic properties of Sc2CF2 and its doped compounds were investigated using first-principles calculations. The results show that certain doping elements can enhance the stability of the material and induce semiconductor-metal transition or semimetallic properties. In addition, some dopants also lead to significant magnetism. Charge transfer and other properties such as effective mass and electron localization were also analyzed.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Inorganic & Nuclear
Xiao-Min Zhang, Bin Li
Summary: This paper investigates the properties of NdNiO2 under pressure between 0 and 20 GPa, revealing that the ground state is the C-AFM phase. Additionally, it is found that the local magnetic moment of Nd remains around 3.0 mu(B) regardless of pressure or magnetic structure.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Physical
M. E. A. Miloudi, Y. Liu, Y. Ge, Y. Ren, O. Ouadah
Summary: The electronic, magnetic, and optical properties of AA-SnS2 bilayers doped with transition metals were investigated using density functional theory. Different transition metals prefer to occupy different sites, with single-doped systems exhibiting magnetic ground states and binary-doped systems showing varying magnetic ground states. Transition metal doping significantly modifies the optical properties of AA-SnS2 bilayers.
SURFACES AND INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Thi Thu Ha Nguyen, Mane Sahakyan, Vinh Hung Tran
Summary: In this study, ab-initio calculations were performed to investigate the structural, spin arrangement properties, and electronic properties of Ba2TiMnO6 double perovskite. The results showed that Ba2TiMnO6 has an antiferromagnetic structure with ordered magnetic moments. It was also found to be a direct band gap semiconductor. The effects of different parameters on the energy gap were examined and compared to previous literature findings.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
A. Vijay, G. Thamizharasan, R. D. Eithiraj
Summary: First-principles calculations were performed on anti-fluorite type cubic V2Se compound using WIEN2k to study its structural, electronic, and magnetic properties. The material was found to be more stable in the ferromagnetic state and exhibited metallic behavior.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Tran Yen Mi, Nguyen Duy Khanh, Rajeev Ahuja, Nguyen Thanh Tien
Summary: By using first-principles calculations, the study systematically investigated the structural and electronic properties of the buckled SiC2 pentagon-based nanoribbons. It was found that the SS-ribbon achieved the greatest thermal and dynamic stability, while the energy gaps were primarily influenced by competition in edge structures, finite size confinements, and asymmetry of chemical bonds.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Ceramics
Sara Abdel Razek, Wei-Cheng Lee
Summary: The electronic, magnetic, and vibrational properties of Nb-doped LiCoO2 were investigated using density functional theory. Nb doping induced mid-gap states and a mixture of Co3+ and Co2+ oxidation states in LiCoO2, leading to the presence of a non-zero magnetic moment. The phonon spectra of Nb-doped LiCoO2 exhibited negative frequencies that could be corrected by introducing electron correlation. These findings suggest that Nb-doped LiCoO2 has potential applications in electrical transport properties and memristors.
CERAMICS INTERNATIONAL
(2023)
Article
Materials Science, Multidisciplinary
R. N. Kharatmol, Bhavik Thacker, Dhara Raval, Adwait Mevada, N. Y. Pandya, P. N. Gajjar
Summary: Perovskite structure materials, with their special aspects and simple structure, have attracted great curiosity from scientists. Multiferroic materials, with their ferroelectric, ferromagnetic, or ferroelastic properties, may have interrelated electronic, magnetic, or structural order parameters. In this study, the structural, electronic, and thermophysical properties of BiFeO3 perovskite were investigated, and the results were found to correspond well with existing research. The study also calculated the thermophysical properties of BiFeO3, including specific heat capacity, thermal expansion, Gruneisen parameter, isothermal bulk modulus, and Debye temperature, in the temperature range of 0 K to 1073 K.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Pan Li, Long Huang, Jinmao Chen, Jianxin Zhang
Summary: A first-principles study was conducted on the structural, mechanical, electronic properties, and Debye temperature of Co21W18. The results show that Co21W18 is thermodynamically and mechanically stable under high pressure and has potential applications in extreme environments.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Zhiguo Chen, Feihong Zhang, Xiang Wei
Summary: First-principles calculations were used to investigate the properties of Fe-Mo-B system, revealing that Mo atoms can influence the crystal structure and stability of Fe2B, while also improving ductility and reducing hardness. Analysis of charge density plots and magnetic moments show that increasing Mo content can impact the structure and magnetic properties of Fe2B.
PHILOSOPHICAL MAGAZINE
(2021)
Article
Energy & Fuels
Vipul Srivastava, Navdeep Kaur, Xiaotian Wang, Muhammad Mushtaq, Sajad Ahmad Dar
Summary: The Mn2PtCo Heusler alloy was studied for its structural, electronic, magnetic, mechanical, and thermodynamic properties using density functional theory. The alloy was found to have a ferromagnetic phase and metallic character with a magnetic moment in accordance with the Slater-Pauling rule. The analysis also revealed the brittle nature of the alloy. In addition, thermodynamic properties were estimated for potential applications in device fabrication.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Chemistry, Physical
Saveer Ahmad Khandy, Thamraa Alshahrani, H. I. Elsaeedy, Dinesh C. Gupta
Summary: In this study, the structural stability, elastic constants, electronic structures, and transport properties of Cs2GeMnI6 and Cs2GeNiI6 double perovskite structures were investigated using Density Functional Theory (DFT) and quantum mechanical calculations. The results showed promising properties for potential applications in spin-based and thermoelectric technologies.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
D. M. Hoat, Nguyen Duy Khanh, J. Guerrero-Sanchez, R. Ponce-Perez, Van On Vo, J. F. Rivas-Silva, Gregorio H. Cocoletzi
Summary: In this study, the electronic and magnetic properties of nitrogen monolayer and bilayer doped with carbon and boron were investigated using first-principles calculations. It was found that carbon doping induces strong spin polarization near the Fermi level, leading to magnetic semiconductor nature, while boron doping results in reduced band gap for all considered systems. Co-doping effects are a combined result of separate carbon and boron doping. The results suggest an efficient method to functionalize nitrogen monolayer and bilayer for practical applications in optoelectronic and spintronic nano devices.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Jing Tan, Qi-Dong Hao, Zhao-Yi Zeng, Xiang-Rong Chen, Hua-Yun Geng
Summary: In this study, first-principles calculations were conducted on monolayer SrFBr to confirm its stability and large direct bandgap. Additionally, the bandgap of monolayer SrFBr can be effectively regulated by strain conditions, and its lattice thermal conductivity is lower than many other 2D materials.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Hui Li, Lei Wang, Longzhou Xu, Anping Li, Peng Mao, Qianpeng Wu, Zhengyang Xie
Summary: The study revealed that modifications with BaTiO3 or LiTaO3 can significantly enhance the piezoelectric properties of KNbO3, increasing the piezoelectric constant by 3 to 5 times. The piezoelectric effect originates from the interaction between O-Nb atoms.
MATERIALS TODAY COMMUNICATIONS
(2021)
Review
Physics, Condensed Matter
Boeri Lilia, Richard Hennig, Peter Hirschfeld, Gianni Profeta, Antonio Sanna, Eva Zurek, Warren E. Pickett, Maximilian Amsler, Ranga Dias, Mikhail Eremets, Christoph Heil, Russell J. Hemley, Hanyu Liu, Yanming Ma, Carlo Pierleoni, Aleksey N. Kolmogorov, Nikita Rybin, Dmitry Novoselov, Vladimir Anisimov, Artem R. Oganov, Chris J. Pickard, Tiange Bi, Ryotaro Arita, Ion Errea, Camilla Pellegrini, Ryan Requist, E. K. U. Gross, Elena Roxana Margine, Stephen R. Xie, Yundi Quan, Ajinkya Hire, Laura Fanfarillo, G. R. Stewart, J. J. Hamlin, Valentin Stanev, Renato S. Gonnelli, Erik Piatti, Davide Romanin, Dario Daghero, Roser Valenti
Summary: Designing materials with advanced functionalities, particularly ambient temperature superconductors, is a major focus of contemporary solid-state physics and chemistry. This article collects contributions from experts in the field to provide an overview of the current research status and roadmap for future theoretical and experimental challenges. Achieving ambient temperature superconductivity would not only open up exciting possibilities for fundamental research, but also have significant technological implications in areas such as energy conservation and climate change.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Review
Physics, Multidisciplinary
Pengyue Gao, Bo Gao, Shaohua Lu, Hanyu Liu, Jian Lv, Yanchao Wang, Yanming Ma
Summary: This paper introduces the classification of 2D systems and their potential in various applications, and focuses on the recent research progress in accelerating the design of 2D systems using the CALYPSO methodology.
FRONTIERS OF PHYSICS
(2022)
Article
Multidisciplinary Sciences
Jurong Zhang, Hanyu Liu, Yanming Ma, Changfeng Chen
Summary: A new quaternary compound FeO2H2He has been identified, stabilized at high-pressure and high-temperature conditions, providing new theoretical evidence for the existence of exotic H-He mixtures inside Earth and other astronomical bodies.
NATIONAL SCIENCE REVIEW
(2022)
Article
Multidisciplinary Sciences
Xianqi Song, Chang Liu, Quan Li, Russell J. Hemley, Yanming Ma, Changfeng Chen
Summary: By first-principles calculations, this study reveals that solid molecular hydrogen compressed to ultrahigh pressures can sustain large anisotropic compressive or shear stresses, causing major crystal symmetry reduction and charge redistribution, and ultimately promoting superconductivity. This finding has important implications for exploring similar phenomena in hydrogen-rich compounds and other molecular crystals.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Public, Environmental & Occupational Health
Yan Ma, Qi Li
Summary: From the perspective of comprehensive modernization, the Sinicization and modernization of Marxism are inseparable from its popularization, which can make it more practical and vital. The development of the internet provides both opportunities and challenges for the popularization of Marxist philosophy, and in the context of contemporary China, promoting network knowledge, developing network culture, and improving relevant laws are important ways to achieve this popularization.
JOURNAL OF ENVIRONMENTAL AND PUBLIC HEALTH
(2022)
Article
Multidisciplinary Sciences
Jingkai Bi, Yuki Nakamoto, Peiyu Zhang, Katsuya Shimizu, Bo Zou, Hanyu Liu, Mi Zhou, Guangtao Liu, Hongbo Wang, Yanming Ma
Summary: The substitutional alloy (La,Ce)H-9 demonstrates a significant increase in the critical temperature Tc of superconducting superhydrides, reaching up to 148 K at pressures below 1 megabar. This finding highlights the potential of alloying as an effective tool to enhance Tc in superhydrides.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Hang Zhai, Rui Xu, Jianhong Dai, Xiaoli Ma, Xiaohui Yu, Quan Li, Yanming Ma
Summary: This study demonstrates the design and synthesis of novel nitrogen-rich compounds through the reaction between p electron elements and nitrogen at modest pressures. The research identifies multiple thermodynamically stable stoichiometries in the Ga-N system, which exhibit surprisingly versatile polymeric nitrogen framework topologies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
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
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
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
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)
Article
Materials Science, Multidisciplinary
Peng Liu, Yanchao Wang, Hong Jian Zhao, Laurent Bellaiche, Yanming Ma
Summary: This study identifies a controllable band splitting pattern in a ferromagnetic material based on the electron's orbital degree of freedom, providing a new avenue for designing magnetically based spin-orbitronic devices.