Article
Green & Sustainable Science & Technology
Yiran Li, Mengling Lai, Minmin Hu, Shijun Zhao, Bin Liu, Ji-Jung Kai
Summary: This review summarizes the current understanding of the electronic and magnetic properties of two-dimensional (2D) transition metal carbides and/or nitrides (MXenes) from the perspectives of chemical compositions and structural configurations. The potential band-structure modifications and electronic applications of MXenes are emphasized. MXenes, as an important member of post-graphene 2D materials, are still under-explored but have shown promising electronic and magnetic properties.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Materials Science, Multidisciplinary
Yasmina Azouz, Mohamed Benhamida, Kamel Zanat
Summary: The study investigated the structural, electronic, and magnetic properties of diluted magnetic semiconductors, revealing two different types of magnetic exchange coupling interactions. The analysis focused on short-range and long-range interactions, evaluating the optimal ratio of hole doping and spin doping for maximizing ferromagnetic coupling.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Chemistry, Physical
Anna Ruseikina, Vladimir A. Chernyshev, Dmitriy A. Velikanov, Aleksandr S. Aleksandrovsky, Nikolay P. Shestakov, Maxim S. Molokeev, Maxim Grigoriev, Oleg Andreev, Alexander A. Garmonov, Alexey Matigorov, Ludmila Melnikova, Anatoliy A. Kislitsyn, Svetlana S. Volkova
Summary: This work investigated the compounds EuLnCuS(3) (Ln = La-Lu) through complex experimental research and DFT calculations, focusing on vibrational modes, elastic properties, and polymorphous transitions. Despite the narrow temperature range, ferro- or ferrimagnetic states were observed in the EuLnCuS(3) series. The study also highlighted the tetrad effect in the changes of melting temperature and microhardness, as well as the influence of crystallochemical contraction phenomenon.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
F. Si Abdallah, Kh Bouamama, S. Farhat, S. M. Cherif
Summary: The study focused on the configurations, structural, electronic, and magnetic properties of graphene monolayer and bilayer adsorbed on Co(0001) surface using first-principles calculations. Results showed the significant role of the first layer in contact with cobalt in bilayer systems.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Xiang Xu, Xi Zhang, Andrei Ruban, Siegfried Schmauder, Blazej Grabowski
Summary: APBs are important for understanding the temperature dependence of the yield stress of Ni3Al. Accurate prediction of temperature-dependent APB energies has been lacking, and the impact of magnetism at elevated temperatures has been neglected. We show that thermally-induced magnetic spin fluctuations significantly affect the APB energies, especially for the (100)APB. Our results highlight the need to consider these spin fluctuations even for weak ferromagnetic materials like Ni3Al and the potential consequences for large-scale modeling in Ni-based superalloys.
Article
Materials Science, Multidisciplinary
F. Saadaoui, T. Djaafri, M. Zemouli, F. Z. Driss Khodja, A. Kafi, M. Driss Khodja, A. Djaafri, A. Bendjedid
Summary: The investigation of the ferromagnetic antiperovskite Pr3InO reveals that it is a metallic alloy with ferromagnetic behavior and brittle nature. The study found an anisotropic behavior in the compound and provided pure predictions for future research as there are no existing theoretical or experimental studies on this material.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Chemistry, Multidisciplinary
Guangrui Zhang, Hongbo Hao, Yuping Liang, Yu Qiao, Songwei Bai, Heyan Liu, Hongzhi Luo
Summary: Two new all-d-metal Heusler alloys, Mn2Ni1.5Sc0.5 and Ni2Mn1.5Sc0.5, are proposed as candidates for magnetic shape memory alloys. In these alloys, the Sc atom forms d-d hybridization with its nearest neighbor atoms and prefers occupying specific sites in the Heusler alloy lattice. Both Mn2Ni1.5Sc0.5 and Ni2Mn1.5Sc0.5 exhibit martensitic transformation with significant volume shrinkage. The difference in magnetization between the austenite and martensite is large in these alloys, and the energy difference between the two phases indicates their potential as magnetic shape memory alloys.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Kaichen Sun, Xiangyu Shi, Ruirui Gao, Hongzhi Luo
Summary: In the BCC phase of Mn2NiGa1-xCrx, Cr-doping leads to a decrease in martensitic transformation temperature and an increase in saturation magnetization. On the other hand, the FCC phase does not exhibit a phase transition and has very low magnetization.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Haoyi Tan, Guangcun Shan, Jiliang Zhang
Summary: A new kind of two-dimensional ferromagnetic material-GdB2N2 with high Curie temperature and large magnetic anisotropy has been predicted using density functional theory calculations, which shows potential for applications in next-generation spintronic devices and sensors.
MATERIALS TODAY PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Katharina Laubscher, Dmitry Miserev, Vardan Kaladzhyan, Daniel Loss, Jelena Klinovaja
Summary: We study the spin configurations of magnetic impurities near the edge of a two-dimensional topological superconductor through both analytical and numerical methods. We find that the spin of a single impurity tends to align along the edge due to the interaction between the impurity and the gapless Majorana edge states. Additionally, when two impurities are placed close to the edge, the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between them is mainly mediated by the Majorana edge states, resulting in a ferromagnetic alignment of the spins along the edge. This effect can be utilized for detecting the helical Majorana edge states.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Anna Ruseikina, Maxim Grigoriev, Leonid A. Solovyov, Vladimir A. Chernyshev, Aleksandr S. Aleksandrovsky, Alexander S. Krylov, Svetlana N. Krylova, Nikolai P. Shestakov, Dmitriy A. Velikanov, Alexander A. Garmonov, Alexey Matigorov, Marcel A. Eberle, Thomas Schleid, Damir A. Safin
Summary: The novel heterometallic quaternary sulfides SrLnCuS(3) (Ln = La, Nd, Tm) were obtained as single crystals and powdered samples. The crystal structures and band gaps were determined, revealing different structural types and paramagnetic behavior for SrNdCuS3 and SrTmCuS3. These results provide important insights into the structures and properties of these compounds.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Benjamin Bacq-Labreuil, Benjamin Lenz, Silke Biermann
Summary: In oxide heterostructures, intriguing paramagnetic spin and pinned orbital moments are found to be formed through the formation of oxygen vacancies. Strong structural distortions lead to the in-plane pinning of the orbital moment close to the oxygen vacancies.
Article
Chemistry, Physical
Raimondo Cecchini, Christian Martella, Claudia Wiemer, Alessio Lamperti, Alberto Debernardi, Lucia Nasi, Laura Lazzarini, Alessandro Molle, Massimo Longo
Summary: Antimonene, a type of X-ene with high environmental stability, is hindered in its application in opto-electronic devices by the lack of scalable growth processes. The epitaxial growth of antimonene-like nanocrystals on Ge surfaces assisted by gold nanoparticles presents a promising method for the realization of large-area antimonene layers compatible with current semiconductor manufacturing technology.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
A. C. Martinez-Olguin, R. Ponce-Perez, Leonardo Morales De la Garza, Maria G. Moreno-Armenta, Gregorio H. Cocoletzi
Summary: The study investigates the structural, electronic, and magnetic properties of cobalt adsorption and incorporation on the AlN surface, showing different magnetic behaviors depending on coverage and configuration.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Peng Wang, Takashi Taniguchi, Yoshiyuki Miyamoto, Mutsuko Hatano, Takayuki Iwasaki
Summary: Optical observation of PbV centers in diamond revealed their D-3d symmetry and intense emission peaks at low temperatures. The observed large ground state splitting significantly suppresses phonon-mediated transition, suggesting a potential for long spin coherence time at around 9 K. The cubic trend of ZPL width with temperature variation was also noted.
Article
Chemistry, Multidisciplinary
Sutassana Na-Phattalung, David J. Harding, Pichaya Pattanasattayavong, Heungsik Kim, Jihye Lee, Dae-Woong Hwang, Taek Dong Chung, Jaejun Yu
Summary: In the study, it was found that the vanadium-nitrogen (V-Ti-N-O) pair in anatase TiO2 nanoparticles is the most suitable passivated co-dopant for enhanced photocatalytic activity.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Ceramics
Sung Keun Lee, Jae-Hyeon Parq, Yoo Soo Yi, Seoyoung Lee, Hyo-Im Kim, Sang-Mook Lee, Jaejun Yu
Summary: This article investigates the structural changes and nuclear spin interactions in oxide glasses under extreme pressure. The study establishes correlations between pressure-induced atomic structural evolution and nuclear magnetic resonance parameters, highlighting the potential of nuclear spins as indicators of extreme densification in glasses. The dispersion in nuclear spin parameters under pressure reveals an increase in topological entropy, which may account for the softening of compressed glasses.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Ki-Yong Yoon, Juhyung Park, Hosik Lee, Ji Hui Seo, Myung-Jun Kwak, Jun Hee Lee, Ji-Hyun Jang
Summary: Doping engineering plays a crucial role in controlling the electrical, optical, and structural properties of semiconductors. Understanding interactions between impurities can lead to the efficient fabrication of photoelectrodes.
Article
Chemistry, Multidisciplinary
Yun Ji Lim, Dongho Seo, Syed Asad Abbas, Haeun Jung, Ahyeon Ma, Kug-Seung Lee, Gaehang Lee, Hosik Lee, Ki Min Nam
Summary: The study demonstrates that surface-functionalized monodisperse, single-crystalline gold nanoparticles can provide high CO yield in electrochemical CO2 reduction, with polyDDA enhancing selectivity and stability, and improving the CO Faradaic efficiency of other metal catalysts.
Article
Multidisciplinary Sciences
Teng Ma, Hao Chen, Kunihiro Yananose, Xin Zhou, Lin Wang, Runlai Li, Ziyu Zhu, Zhenyue Wu, Qing-Hua Xu, Jaejun Yu, Cheng Wei Qiu, Alessandro Stroppa, Kian Ping Loh
Summary: We achieved layer-by-layer growth of large-area bilayer and trilayer MoTe2 crystals and observed out-of-plane ferroelectric polarization and large nonlinear Hall effect in bilayer MoTe2. Our work highlights the importance of thickness-dependent Berry curvature effects in TMDTs.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Yoshiyuki Miyamoto
Summary: Real-time time-dependent density functional theory was used to investigate the impact of rows of atomic ridges on laser-induced ion dynamics on metal surfaces. It was found that the ridges induce anisotropy on the surface, causing the ion dynamics to depend on the polarization direction of the laser.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Eun Jeong Moon, Jeong Ki Hong, Sangram Keshari Mohanty, Mihyun Yang, Kyuwook Ihm, Hosik Lee, Hyun Deog Yoo
Summary: Lithium titanate (LTO) is a promising anode material for fast charging and discharging Li-ion batteries. By uniformly coating the LTO surface with a thin layer of partially lithiated titania (LixTiO2), both electron and Li-ion transfer are facilitated, leading to improved capacity retention and rate capability of LTO.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Multidisciplinary
Jeongin Lee, Min-Ho Kim, Hosik Lee, Jonghak Kim, Jeongwoo Seo, Hyun-Wook Lee, Chihyun Hwang, Hyun-Kon Song
Summary: In this study, a Li-rich layered oxide was successfully rescued by using an organic superoxide dismutase mimics as a homogeneous electrolyte additive, improving the structural instability and interfacial stability of the cathode.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Jihong Jeong, Mideum Kim, Hyeju Shin, Hosik Lee, Yoon-Gyo Cho, Minjae Cho, Jisu Lee, Cheolhee Han, Gunyoung Kim, Hongkyung Lee, Hochun Lee, Tae-Hee Kim, Seo-Hyun Jung, Hyun-Kon Song
Summary: In this study, a gel polymer electrolyte (GPE) is presented to enhance the nonflammability of lithium-ion batteries (LIBs). The GPE blocks radical-initiated chain reactions that can lead to thermal runaway and fire incidents. The GPE polymer is soluble in carbonate electrolytes and can be cross-linked in the presence of a commonly used lithium salt. It gelates at a low concentration in the electrolytes and has functional side chains that scavenge radicals. LIB cells with the GPE show excellent thermal and mechanical stability without compromising cell performance. The GPE exhibits high transference number of lithium ions and ionic conductivity, resulting in improved cell performance under normal operation conditions.
ACS ENERGY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Yoshiyuki Miyamoto
Summary: This study investigated the optical properties of divacancies in diamond using first-principles simulation schemes. Two possible optical excitation paths were identified, with one path exhibiting nonradiative decay and the other path showing sustained excited state but weakened light emission intensity. The effect of hydrogen termination was also studied. These findings provide a fundamental understanding of divacancies' optical properties and their potential influence on color centers in diamond.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Kunihiro Yananose, Paolo G. Radaelli, Mario Cuoco, Jaejun Yu, Alessandro Stroppa
Summary: This study reveals the unique physical phenomena of twisted homo-bilayers of collinear antiferromagnetic CrI3. The twisting activates the pyroelectricity and the magneto-optical Kerr effect, which can be controlled by the twist angle to manipulate the electric polarization and Kerr angle.
Article
Chemistry, Physical
Seungjin Kang, Jaejun Yu
Summary: This study systematically investigates the crystal structure, magnetic ground states, and anisotropy of 2D Kagome MOFs using first-principles calculations. It reveals that the covalent and ionic bonding characters of 3d orbitals are distinctive features of these MOFs. The study also demonstrates that the occupancies of active e(g)* bands determine the superexchange mechanisms and lead to either antiferromagnetic or ferromagnetic ordering.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Kunihiro Yananose, Giovanni Cantele, Procolo Lucignano, Sang-Wook Cheong, Jaejun Yu, Alessandro Stroppa
Summary: The study found that twist chirality in twisted bilayer graphene induces changes in atomic displacement and spin textures, with different twist angles and chirality affecting the structure and properties.
Article
Materials Science, Multidisciplinary
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto
Summary: The use of machine learning to accelerate computer simulations is increasing in popularity. It has been found that careful selection of training data can improve the accuracy of neural network potentials in applications.
