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Syntheses, structures and properties of two new members of the pentaborate family: NaKBO(OH)·HO and KBO·2HO.
Dalton Trans
November 2024
Research Center for Crystal Materials, State Key Laboratory of Functional Materials and Devices for Special Environmental Conditions, Xinjiang Key Laboratory of Functional Crystal Materials, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China.
Two new members of the pentaborate family, NaKBO(OH)·HO (I) and KBO·2HO (II), were successfully synthesized, which crystallize in the space groups of 1̄ and , respectively. In compound I, [BO(OH)] fundamental building blocks (FBBs) form a two-dimensional (2D) [BO(OH)] layer through corner-sharing, whereas in compound II, [BO] FBBs form two independent interpenetrating 3D [BO] networks by sharing common O atoms. The UV-vis-NIR diffuse reflectance spectrum and first-principles calculations suggest that the two compounds possess deep-ultraviolet (DUV) transparency windows.
View Article and Find Full Text PDFEngineering Topological Spin Hall Effect in 2D Multiferroic Material.
Adv Sci (Weinh)
November 2024
School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shandanan Str. 27, Jinan, 250100, P. R. China.
Article Synopsis
- The topological spin Hall effect (TSHE) is a key concept in condensed matter physics characterized by interactions between noncoplanar spins and real-space topology, but its robustness has hindered practical applications in spintronics.
- A new design approach has been introduced that allows for controllable and reversible engineering of TSHE through the coupling of antiferromagnetic topological charge and Lorentz forces on conduction electrons, harnessing Dzyaloshinskii-Moriya interaction chirality in 2D multiferroic materials.
- Validated by first-principles calculations and simulations, the findings suggest that manipulating the chirality of the Dzyaloshinskii-Moriya interaction is essential for this mechanism, thus paving the way
Optical force and torque in near-field excitation of C3H6: A first-principles study using RT-TDDFT.
J Chem Phys
September 2024
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan.
Optical trapping is an effective tool for manipulating micrometer-sized particles, although its application to nanometer-sized particles remains difficult. The field of optical trapping has advanced significantly, incorporating more advanced techniques such as plasmonic structures. However, single-molecule trapping remains a challenge.
View Article and Find Full Text PDFRealizing altermagnetism in two-dimensional metal-organic framework semiconductors with electric-field-controlled anisotropic spin current.
Chem Sci
July 2024
Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China Hefei Anhui 230026 China.
Altermagnets exhibit momentum-dependent spin-splitting in a collinear antiferromagnetic order due to their peculiar crystallographic and magnetic symmetry, resulting in the creation of spin currents with light elements. Here, we report two two-dimensional (2D) metal-organic framework (MOF) semiconductors, M(pyz) (M = Ca and Sr, pyz = pyrazine), which exhibit both altermagnetism and topological nodal point and line by using first-principles calculations and group theory. The altermagnetic 2D MOFs exhibit unconventional spin-splitting and macroscopic zero magnetization caused by 4-fold rotation in crystalline real space and 2-fold rotation in spin space, leading to the generation and control of anisotropic spin currents when an in-plane electric field ( ) is applied.
View Article and Find Full Text PDFAb Initio Self-Trapped Excitons.
Phys Rev Lett
July 2024
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
We propose a new formalism and an effective computational framework to study self-trapped excitons (STEs) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation theory, we are able to obtain the mode- and momentum-resolved exciton-phonon coupling matrix element in a perturbative scheme and explicitly solve the real space localization of the electron (hole), as well as the lattice distortion. Further, this method allows us to compute the STE potential energy surface and evaluate the STE formation energy and Stokes shift.
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