The effect of atomic ordering in the cobalt sublattice on the electronic structure of the CoTiSe intercalation compounds has been studied using a complex of spectral techniques - XPS, XAS, and ResPES, along with theoretical calculations of the total and partial densities of states. It has been found that the cobalt intercalation significantly affects the character of the chemical bond inside the host lattice. No signs of the direct overlapping of the Co 3d orbitals in the ordered material were observed. It has been found that the reason for the ordering of the cobalt atoms is a Co 3d/Ti 3d/Se 4p hybridization.
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http://dx.doi.org/10.1039/d0cp01065k | DOI Listing |
Phys Rev Lett
December 2024
School of Physics, Beihang University, Haidian District, Beijing 100191, China.
Massive Dirac fermions, which are essential for realizing novel topological phenomena, are expected to be generated from massless Dirac fermions by breaking the related symmetry, such as time-reversal symmetry in topological insulators or crystal symmetry in topological crystalline insulators. Here, we report scanning tunneling microscopy and angle-resolved photoemission spectroscopy studies of α-Bi_{4}I_{4}, which reveals the realization of massive Dirac fermions in the (100) surface states without breaking the time-reversal symmetry. Combined with first-principles calculations, our experimental results indicate that the spontaneous symmetry breaking engenders two nondegenerate edge states at the opposite sides of monolayer Bi_{4}I_{4} after the structural phase transition, imparting mass to the Dirac fermions after taking the interlayer coupling into account.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Department of Physics, Brock University, St. Catharines, Ontario L2S 3A1, Canada.
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been debated for decades. A close parallel is found in sodium below 36 K where the crystal structure still remains unresolved.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
HUN-REN Wigner Research Centre for Physics, P.O. Box 49, H-1525 Budapest, Hungary.
The assessment of electronic structure descriptions utilized in the simulation of the ultrafast excited-state dynamics of Fe(II) complexes is presented. Herein, we evaluate the performance of the RPBE, OPBE, BLYP, B3LYP, B3LYP*, PBE0, TPSSh, CAM-B3LYP, and LC-BLYP (time-dependent) density functional theory (DFT/TD-DFT) methods in full-dimensional trajectory surface hopping (TSH) simulations carried out on linear vibronic coupling (LVC) potentials. We exploit the existence of time-resolved X-ray emission spectroscopy (XES) data for the [Fe(bmip)] and [Fe(terpy)] prototypes for dynamics between metal-to-ligand charge-transfer (MLCT) and metal-centered (MC) states, which serve as a reference to benchmark the calculations (bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine, terpy = 2,2':6',2″-terpyridine).
View Article and Find Full Text PDFInorg Chem
January 2025
Departamento de Química Física and Instituto de Biocomputación y Física de Sistemas Complejos (BIFI), Universidad de Zaragoza, Zaragoza 50009, Spain.
The pentafluoroorthotellurate group (-OTeF, teflate) exhibits high electron-withdrawing properties. Indeed, it is often used as a bulky substitute for fluoride due to its high chemical stability and larger size, which reduces its tendency to act as a bridging ligand. These characteristics make it a valuable ligand in synthetic chemistry, facilitating the preparation of molecular structures analogous to polymeric fluoride-based compounds.
View Article and Find Full Text PDFSci Adv
January 2025
Department of Mechanical Engineering, University of Delaware, Newark, DE 19716, USA.
Enhancing transport and chemomechanical properties in cathode composites is crucial for the performance of solid-state batteries. Our study introduces the filler-aligned structured thick (FAST) electrode, which notably improves mechanical strength and ionic/electronic conductivity in solid composite cathodes. The FAST electrode incorporates vertically aligned nanoconducting carbon nanotubes within an ion-conducting polymer electrolyte, creating a low-tortuosity electron/ion transport path while strengthening the electrode's structure.
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