Article
Chemistry, Multidisciplinary
Mariusz Krawiec, Agnieszka Stepniak-Dybala, Andrzej Bobyk, Ryszard Zdyb
Summary: The study investigated the adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene using density functional theory calculations. Fe-doped silicene was found to exhibit a ferromagnetic structure. This study represents the first attempt towards ferromagnetic epitaxial planar silicene and highlights the importance of the substrate in the structural and magnetic properties of silicene.
Article
Chemistry, Multidisciplinary
Kaiying Dou, Zhonglin He, Wenhui Du, Ying Dai, Baibiao Huang, Yandong Ma
Summary: This study identifies d(0) magnetic skyrmions in Tl2NO2 and reveals their stability in a wide window of temperature-external magnetic field phase diagram. The d(0) magnetic skyrmions are obtained due to inversion asymmetry and strong spin-orbit coupling compensated by ligand of heavy element, resulting in a large Dzyaloshinskii-Moriya interaction. Furthermore, the study also shows a strong coupling between d(0) magnetic skyrmions and ferroelectricity.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Shao-Bin Qiu, Yu-Jun Zhao, Yao Yao, Xiao-Bao Yang
Summary: Traditionally, atoms with principal quantum number smaller than 2 are considered nonmagnetic, but recent advances in materials like graphene nanoribbons and triangular graphene nanoflakes have provided a new way to explore magnetism in materials with only s and p orbitals. Opening the p shell is crucial in producing unpaired electrons, and chemical modification with hydrogen atoms is a common method to adjust the magnetic properties. By combining first-principles calculations with the Hubbard model, researchers have investigated magnetic properties in hydrogenated C-60 (C60Hn) and proposed a pair magnetic interaction model to predict magnetic order and screen local magnetic moments.
Article
Chemistry, Multidisciplinary
Anton A. Gnidenko, Andrey N. Chibisov, Mary A. Chibisova, Anastasiia Prokhorenko
Summary: In this study, a non-collinear density functional theory calculation of the electronic and magnetic structure of phosphorus-doped silicene was performed using atomic constrained magnetization. It was found that the antiferromagnetic state for the local magnetic moments of a pair of phosphorus atoms was preferable with or without constrained magnetization. A spatial change in the charge densities in the regions of substituting phosphorus atoms was observed, and asymmetric changes in the charge density were found during the rotation from the |0 state to the |1 state.
Article
Chemistry, Multidisciplinary
Javed Rehman, Xiaofeng Fan, Abdus Samad, Weitao Zheng
Summary: Using first-principle calculations, the single-layer hydrogen-functionalized Si2H2 structure of silicane was found to be energetically, mechanically, dynamically, and thermally stable, confirming its feasibility as anode material for Li/Na-ion batteries. Silicane demonstrated promising electrochemical performance with low open circuit voltages and high specific capacities, as well as ultra-fast diffusion channels for Li and Na ions. The low diffusion barriers for Li and Na migrations revealed rapid charge/discharge processes, making hydrogenated silicene a favorable anode material for Li/Na-ion batteries.
Article
Materials Science, Multidisciplinary
Peng Li, Tongrui Li, Sen Liao, Zhipeng Cao, Rui Xu, Yuzhe Wang, Jianghao Yao, Shengtao Cui, Zhe Sun, Yilin Wang, Xiangang Wan, Juan Jiang, Donglai Feng
Summary: Using angle resolved photoemission spectroscopy measurements and first principle calculations, we find that the unconventional 2q antiferromagnetic order in NdSb can induce unusual modulation on its electronic structure. The extra bands observed in the antiferromagnetic phase of NdSb are well reproduced by theoretical calculations, originating from the in-gap surface states. However, they are proven to be topologically trivial. By tuning the chemical potential, the antiferromagnetic phase of NdSb undergoes a topological phase transition, realizing a magnetic topological insulator phase. Therefore, our study sheds new light on the search for unusual antiferromagnetic structures and the potential of intrinsic magnetic topological materials.
NPJ QUANTUM MATERIALS
(2023)
Review
Chemistry, Inorganic & Nuclear
Friedhelm Bechstedt, Paola Gori, Olivia Pulci
Summary: This review article focuses on the investigation of novel two-dimensional materials Xenes and their functionalized derivatives for potential applications in electronic and optoelectronic devices, discussing their atomic structure, band structure, absorption characteristics, and the influence of external conditions on electronic properties.
PROGRESS IN SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Vo Khuong Dien, Wei-Bang Li, Kuang-I. Lin, Nguyen Thi Han, Ming-Fa Lin
Summary: This research investigated the geometric, electric, and optical properties of two-dimensional honeycomb lattices using first-principles simulations, focusing on the similarities and differences in characteristics, as well as the connection of orbital hybridizations and spin-polarizations with electronic and optical properties. The bonding configurations of graphene, silicene, germanene, and their semi-hydrogenated systems were found to be critical factors affecting geometric structure, electronic band structure, density of states, magnetic configurations, dielectric functions, and energy loss functions. Theoretical predictions established in this work are important for both basic science and high-tech applications.
Article
Physics, Applied
Xuewen Gao, Ying Wang, Qing Su, Guili Liu, Guoying Zhang
Summary: The electronic and optical properties of hydrogenated silicene at different torsion angles were studied. It was found that torsional deformation affects the structural stability and bandgap of hydrogenated silicene. Torsion also induces absorption and reflection peaks in the ultraviolet region, with varying degrees of red and blue shifts.
MODERN PHYSICS LETTERS B
(2023)
Article
Materials Science, Multidisciplinary
Linjie Wu, Yongjia Zhang, Zhongquan Nie, Ensi Cao
Summary: Introducing magnetism into high Curie temperature ferroelectric Ca2Nb2O7 can make it a potential multiferroic material at room temperature. Experimentally and theoretically, it was shown that the ferromagnetic behavior in the Ca2Nb1.9O7-delta film is induced by the complex vacancy of VNb+O, providing new insights into the feasibility of introducing ferromagnetism into Ca2Nb2O7 film.
FRONTIERS IN MATERIALS
(2021)
Article
Materials Science, Ceramics
Qian Li, Mengdi Zhang, Weiqing Yan, Yifan Zhang, Bin Liao, Xu Zhang, Minju Ying
Summary: In this study, N ions were implanted into ZnO and ZnAlO films to investigate the effects of doping on the structural and magnetic properties. The results showed that doped ZnO films exhibited ferromagnetic behavior at an appropriate carrier concentration. Additional Al doping significantly improved the ferromagnetic properties, while the optical band gap increased with increasing Al doping content.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Jinglan Qiu, Huimin Wang, Jing Wang, Xiaojing Yao, Sheng Meng, Ying Liu
Summary: The application of voltage pulse in a scanning tunneling microscope has been shown to induce dehydrogenation on hydrogenated silicene/Ag(111), recovering intact silicene phases. This manipulation provides a method for establishing the relationship between various silicene phases and their hydrogenated structures.
Article
Chemistry, Physical
Jose Mario Galicia Hernandez, J. Guerrero-Sanchez, R. Ponce-Perez, Noboru Takeuchi
Summary: Using non-collinear spin-polarized first-principles calculations, the properties of the hexagonal D019 (0001) Mn3Ga surface were investigated. The findings indicate that the surface retains the Kagome triangular antiferromagnetic (AFM) character, with a slight increase in surface magnetic moments compared to the bulk. The stability of Ga and Mn vacancies on the surface was also analyzed, and it was observed that Ga vacancies distort the AFM configuration in neighboring layers, while Mn vacancies disrupt the triangular alignment in neighboring layers. The thermodynamic stability analysis reveals that the pristine Kagome AFM magnetic surfaces are the most stable, and Ga vacancies disrupt the super-exchange interaction that maintains the Kagome magnetic arrangement. Furthermore, the study shows that the Kagome magnetic arrangement is stabilized by both magnetic (Mn) and non-magnetic (Ga) atoms, suggesting that the D019-Mn3Ga surface is unlikely to exhibit low-index reconstructions induced by vacancies.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Seung Gyo Jeong, Jihyun Kim, Taewon Min, Sehwan Song, Jin Young Oh, Woo-suk Noh, Sungkyun Park, Tuson Park, Jong Mok Ok, Jaekwang Lee, Woo Seok Choi
Summary: The modulation of magnetic anisotropy near a digitized dimensional Mott boundary in artificial superlattices composed of SrRuO3 and SrTiO3 is demonstrated. The interlayer coupling strength between the magnetic monolayers is initially engineered, leading to a nearly degenerate state where the anisotropic magnetotransport is strongly influenced by thermal and magnetic energy scales. These findings provide a new approach for digitally controlling magnetic anisotropy in low-dimensional Mott systems, inspiring integration of Mottronics and spintronics.
Article
Chemistry, Physical
V. L. Joseph Joly, Kazuyuki Takai, Manabu Kiguchi, Naoki Komatsu, Toshiaki Enoki
Summary: The study investigates the electronic and magnetic structures of diamond nanoparticles with a hydrogenated surface under vacuum annealing at temperatures up to 800-1000 degrees C. It reveals the creation of defect-induced nonbonding surface states and graphene nano-islands, as well as slow spin relaxation, as the annealing temperature increases. The slow spin relaxation is attributed to a lognormal distribution of magnetic anisotropy energies and spin-orbit interaction enhanced by the electrostatic potential gradient at the interface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
