On the basis of ab initio calculations we study the interfacial magnetoelectric effect in a prototypical biferroic Fe(L)/XO2/BaO/BaTiO3(001) (X = Ti, V, Co), with an Fe thickness L ≤ 2 monolayers. We anticipate that the use of the n-type perovskite termination instead of nominally neutral TiO2 may enhance magnetoelectricity in the system when its magnetization is robustly changed by substrate-polarization reversal.
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http://dx.doi.org/10.1088/0953-8984/23/45/455902 | DOI Listing |
Inorg Chem
January 2025
Department of Chemistry, University of Patras, Patras 265 04, Greece.
A new [DyBiOCl(saph)] () Werner-type cluster has been prepared, which is the first Dy/Bi polynuclear compound with no metal-metal bond and one of the very few Ln-Bi (Ln = lanthanide) heterometallic complexes reported to date. The molecular compound has been deliberately transformed to its 1-D analogue [DyBiO(N)(saph)] () via the replacement of the terminal Cl ions by end-to-end bridging N groups. The overall metallic skeleton of (and ) can be described as consisting of a diamagnetic {Bi} unit with an elongated trigonal bipyramidal topology, surrounded by a magnetic {Dy} equilateral triangle, which does not contain μ-oxo/hydroxo/alkoxo groups.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Physics Department, Materials Genome Institute, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai, 200444, China.
Correction for ' study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO' by Xiaoqing Yang , , 2024, , 21530-21537, https://doi.org/10.1039/D4CP02270J.
View Article and Find Full Text PDFMetal-organic frameworks such as MOF-303 and MOF-LA2-1 have demonstrated exceptional performance for water harvesting applications. To enable a reticular design of such materials, an accurate prediction of the adsorption properties with chemical accuracy and fully accounting for the flexibility is crucial. The computational prediction of water adsorption properties in MOFs has become standard practice, but current methods lack the predictive power needed to design new materials.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing 100084, China.
The fundamental hydrolysis behavior of tetravalent actinide cations (An) with a high charge is crucial for understanding their solution chemistry, particularly in nuclear fuel reprocessing and environmental behavior. Using Th as a reference of the An series, this work employed both the periodic model and the cluster model to calculate the first hydrolysis reaction constant (p) of the Th aqua ion and conducted a detailed evaluation of these approaches. In the periodic model, molecular dynamics (AIMD) simulations of Th in the explicit solvation environment are conducted, using metadynamics and constrained molecular dynamics to calculate p values.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Institute of Chemistry, ELTE Eötvös Loránd University, Pázmány Péter Sétány 1/A, H-1117 Budapest, Hungary.
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase interact with a resonant infrared (IR) radiation mode. An efficient theoretical approach is detailed, and numerical results are presented for the HCl, H2O, and CH4 molecules confined in an IR cavity. It is shown that by employing a rotationally resolved model for the molecules, revealing the various cavity-mediated interactions between the field-free molecular eigenstates, it is possible to obtain a detailed understanding of the physical processes governing the energy level structure, absorption spectra, and dynamic behavior of the confined systems.
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