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http://dx.doi.org/10.1159/000261012 | DOI Listing |
NPJ Comput Mater
January 2025
Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.
View Article and Find Full Text PDFNanoscale Horiz
January 2025
Institute of Materials Science of Barcelona (ICMAB-CSIC), Campus de la UAB, 08193, Bellaterra, Spain.
High-refractive-index (HRI) dielectrics are gaining increasing attention as building blocks for compact lasers. Their ability to simultaneously support both electric and magnetic modes provides greater versatility as compared to plasmonic platforms. Moreover, their reduced absorption loss minimizes heat generation, further enhancing their performance.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia.
The crystal and electronic structure of ZrxTi1-xSe2 (0 < x < 1) compounds and their electrical resistivity have been studied in detail for the first time. A combination of soft x-ray spectroscopic methods (XPS, XAS, and ResPES) was used to investigate the electronic structure. The lattice parameters as a function of the metal concentration x obey Vegard's law.
View Article and Find Full Text PDFSensors (Basel)
January 2025
School of Physics and Electronic Engineering, Guangzhou University, Guangzhou 510006, China.
Refractive index (RI) and temperature (T) are both critical environmental parameters for environmental monitoring, food production, and medical testing. The paper develops a D-shaped photonic crystal fiber (PCF) sensor to measure RI and T simultaneously. Its cross-sectional structure encompasses a hexagonal-hole lattice, with one hole selectively filled with toluene for temperature sensing.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
Department of Civil Engineering, University of Texas Rio Grande Valley, Edinburg, TX 78539, USA.
This paper focuses on the theoretical and analytical modeling of a novel seismic isolator termed the Passive Friction Mechanical Metamaterial Seismic Isolator (PFSMBI) system, which is designed for seismic hazard mitigation in multi-story buildings. The PFSMBI system consists of a lattice structure composed of a series of identical small cells interconnected by layers made of viscoelastic materials. The main function of the lattice is to shift the fundamental natural frequency of the building away from the dominant frequency of earthquake excitations by creating low-frequency bandgaps (FBGs) below 20 Hz.
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