In this work, we investigate the local density of states (LDOS) near a magnetic impurity in single-layer FeSe superconductors. The two-orbital model with spin-orbit coupling proposed in Agterberg et al (2017 Phys. Rev. Lett. 119 267001) is used to describe the FeSe superconductor. In the strong coupling regime, two impurity resonance peaks appear with opposite resonance energies in the LDOS spectral function. For strong spin-orbit coupling, the superconducting gap in this model is d-wave symmetric with nodes, the spatial distributions of the LDOS at the two resonance energies are fourfold symmetric, which reveals typical characteristic of d-wave pairing. When the spin-orbit coupling is not strong enough to close the superconducting gap, we find that the spatial distribution of the LDOS at one of the resonance energies manifests s-wave symmetry, while the pairing potential preserves d-wave symmetry. This result is consistent with previous experimental investigations.
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http://dx.doi.org/10.1088/1361-648X/aacd37 | DOI Listing |
Phys Chem Chem Phys
January 2025
Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany.
In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.
View Article and Find Full Text PDFNbO(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily. This study presents a systematic analysis of pristine and doped NbO(OH) based on recent developments in related research.
View Article and Find Full Text PDFACS Cent Sci
January 2025
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
In quantum information science and sensing, electron spins are often purified into a specific polarization through an optical-spin interface, a process known as optically detected magnetic resonance (ODMR). Diamond-NV centers and transition metals are both excellent platforms for these so-called color centers, while metal-free molecular analogues are also gaining popularity for their extended polarization lifetimes, milder environmental impacts, and reduced costs. In our earlier attempt at designing such organic high-spin π-diradicals, we proposed to spin-polarize by shelving triplet = ±1 populations as singlets.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, and MS-CASPT2/ANO-RCC-VDZP to reveal the extent of the inaccuracy of the SA-CASSCF. By comparing the mean absolute errors for the energy gaps and the admixture coefficient magnitudes (ACMs) measured between the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, or SA-CASSCF/ANO-RCC-VDZP and the MS-CASPT2/ANO-RCC-VDZP, the SA-CASSCF/6-31G is selected as the electronic structure method in the nonadiabatic molecular dynamics simulation. The major components of the ACMs of the SA-CASSCF/6-31G and MS-CASPT2/ANO-RCC-VDZP are identified and compared; we find that the ACMs are underestimated by the SA-CASSCF/6-31G, which is verified by the reasonable triplet quantum yield simulated by the trajectory surface hopping and the calibrated SA-CASSCF/6-31G.
View Article and Find Full Text PDFCancer Lett
January 2025
School of Pharmacy, Shandong Second Medical University, Weifang, 261053, China. Electronic address:
Though immunogenic cell death (ICD) has garnered significant attention in the realm of anticancer therapies, effectively stimulating strong immune responses with adequate antigen presentation in deep-seated cancers remains challenging. Herein, to promote antigen presentation, an efficient dual-targeted photodynamic ICD inducer is developed. Due to the enhanced spin-orbit coupling and electron structure modulation, the Cy5-I-CF probe showcases exceptional reactive oxygen species (ROS) generation capacity within cancer cells.
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