The spin-Hamiltonian parameters (g factors g∥, g⊥ and zero-field splittings b2(0), b4(0), b4(4), b6(0), b6(4)) for 4f7 ion Gd3+ at the tetragonal M4+ site of zircon-structure silicates MSiO4 (M=Zr, Hf, Th) are calculated from a diagonalization (of energy matrix) method. The Hamiltonian concerning this energy matrix contains the free-ion, crystal-field interaction and Zeeman interaction terms and the 56×56 energy matrix is constructed by considering the ground multiplet 8S7/2 and the excited multiplets 6L7/2 (L=P, D, F, G, H, I). The defect structures of Gd3+ centers in the three MSiO4 crystals are yielded from the calculation. The results are discussed.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1016/j.saa.2011.04.057 | DOI Listing |
J Chem Theory Comput
January 2025
Institute of Physics, University of Freiburg, Hermann-Herder-Strasse 3, 79104 Freiburg, Germany.
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamic steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules from metal surfaces that incorporates all nonadiabatic and quantum nuclear effects due to the coupling of the molecular degrees of freedom to the electrons in the metal. This is achieved with the hierarchical equations of motion (HEOM) approach, combined with a matrix product state representation in twin space.
View Article and Find Full Text PDFNanoscale
January 2025
Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education International Center for Dielectric Research & Shaanxi Engineering Research Center of Advanced Energy Materials and Devices, Xi'an Jiaotong University, 710049 Xi'an, China.
Long lifetime multicolor phosphorescence materials possess excellent optical properties and have important application prospects in the fields of advanced anti-counterfeiting and information encryption. However, realizing long lifetime and color-tunable room temperature phosphorescent (RTP) carbon dot (CD) materials has proved challenging. In this study, the organic precursor molecules 2-phenethylamine (2-Ph), 9-aminophenanthrene (9-Ph) and 1-aminopyrene (1-Py) with different degrees of conjugation were selected to synthesize RTP CD composites: 2-Ph@BA, 9-Ph@BA and 1-Py@BA were synthesized by mixing with a boric acid (BA) matrix under high temperature pyrolysis.
View Article and Find Full Text PDFSoft Matter
January 2025
Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Strasse 6, Dresden, 01069, Germany.
Field-induced microstructure evolution can play an important role in defining the coupled magneto-mechanical response of Magneto-Active Elastomers (MAEs). The behavior of these materials is classically modeled using mechanical, magnetic and coupled magneto-mechanical contributions to their free energy function. If the MAE sample is fully clamped so it cannot deform, the mechanical coupling is reduced to the internal microscopic deformations caused by the particles moving and deforming the elastic medium that surrounds them.
View Article and Find Full Text PDFACS Nano
January 2025
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties from the bulk, such as electrical (polar) or magnetic (spin) response. Characterizing the structure of these boundaries is challenging due to their confined size and three-dimensional (3D) nature. Here, a chemical antiphase boundary in the highly ordered double perovskite PbMgWO is investigated using multislice electron ptychography.
View Article and Find Full Text PDFSci Rep
January 2025
College of Geosciences and Engineering, North China University of Water Resources and Electric Power, Zhengzhou, 450046, China.
The failure of locked-segment landslides is associated with the destruction of locked segments that exhibit an energy accumulation effect. Thus, understanding their failure mode and instability mechanism for landslide hazard prevention and control is critical. In this paper, multiple instruments, such as tilt sensors, pore water pressure gauges, moisture sensors, matrix suction sensors, resistance strain gauges, miniature earth pressure sensors, a three-dimensional (3D) laser scanner, and a camera, were used to conduct the physical model tests on the rainfall-induced arch locked-segment landslide to analyze the resulting tilting deformation and evolution mechanism.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!