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Sensitive dependence of pairing symmetry on Ni-e crystal field splitting in the nickelate superconductor LaNiO.
Nat Commun
January 2025
NYU-ECNU Institute of Physics, NYU Shanghai, Shanghai, China.
The discovery of high-temperature superconductivity in LaNiO under pressure has drawn great attention. However, consensus has not been reached on its pairing symmetry in theory. By combining density-functional-theory (DFT), maximally-localized-Wannier-function, and linearized gap equation with random-phase-approximation, we find that the pairing symmetry of LaNiO is d, if its DFT band structure is accurately reproduced by a downfolded bilayer two-orbital model.
View Article and Find Full Text PDFt2 Occupancy as an Effective and Predictive Descriptor for the Design of High-Performance Spinel Oxide Peroxidase-like Nanozymes.
Angew Chem Int Ed Engl
January 2025
Nanjing University, Biomedical Engineering, 22 Hankou Rd, 210093, Nanjing, CHINA.
Nanozymes are next generation of enzyme mimics. Due to the lack of activity descriptors, most nanozymes were discovered through trial-and-error strategies or by accident. While eg occupancy in an octahedral crystal field was proven as an effective descriptor, the t2 in a tetrahedral crystal field has rarely been explored.
View Article and Find Full Text PDFTheoretical Investigations on the Molecular Magnetic Behavior of Actinide Molecules [AnPc] (An = U, Cf): Prediction of the High Magnetic Blocking Barrier and Magnetic Blocking Temperature in [CfPc].
J Phys Chem A
January 2025
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Searching for single-molecule magnets (SMM) with large effective blocking barriers, long relaxation times, and high magnetic blocking temperatures is vitally important not only for the fundamental research of magnetism at the molecular level but also for the realization of new-generation magnetic memory unit. Actinides (An) atoms possess extremely strong spin-orbit coupling (SOC) due to their 5 orbitals, and their ground multiplets are largely split into several sublevels because of the strong interplay between the SOC of An atoms and the crystal field (CF) formed by ligand atoms. Compared to TM-based SMMs, more dispersed energy level widths of An-based SMMs will give a larger total zero field splitting (ZFS) and thus provide a necessary condition to derive a higher .
View Article and Find Full Text PDFCrystal-Field Effects in the Formation of Wigner-Molecule Supercrystals in Moiré Transition Metal Dichalcogenide Superlattices.
Phys Rev Lett
December 2024
School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430, USA.
For moiré bilayer TMD superlattices, full-configuration-interaction (FCI) calculations are presented that take into account both the intra-moiré-quantum-dot (MQD) charge-carrier Coulombic interactions, as well as the crystal-field effect from the surrounding moiré pockets (inter-moiré-QD interactions). The effective computational embedding strategy introduced here allows for an FCI methodogy that enables the complete interpretation of the counterintuitive experimental observations reported recently in the context of moiré TMD superlattices at integer fillings ν=2 and 4. Two novel states of matter are reported: (i) a genuinely quantum-mechanical supercrystal of sliding Wigner molecules (WMs) for unstrained moiré TMD materials (when the crystal field is commensurate with the trilobal symmetry of the confining potential in each embedded MQD) and (ii) a supercrystal of pinned Wigner molecules when the crystal field is incommensurate with the trilobal symmetry or straining of the whole material is involved.
View Article and Find Full Text PDFUnravelling the Role of Sterically Encumbered Ligands in Tuning the Magnetic Properties of Lanthanide-Based D Single-Ion Magnets.
Chem Asian J
January 2025
Department of Chemistry, Indian Institute of Technology, Bombay, Powai, 400076, Mumbai, India.
Isostructural Dy(III) and Er(III) complexes [L Ln(HO)][I] ⋅ L ⋅ (CHCl) (Ln=Dy (1), Er (3)) and [L Ln(HO)][I] ⋅ L ⋅ (CHCl) (Ln=Dy (2), Er (4)), with distorted pentagonal bipyramidal geometry (D) around the central metal were synthesized by utilizing two bulky phosphonamide ligands, adamantyl phosphonamide, (Ad)P(O)(NHPr) (L) and carbazolyl phosphoramide (Cz)P(O)(NHPr) (L). The resultant complexes were investigated for their magnetic properties in order to elucidate the impact of modification of the coordinating P-O bond environment either by increasing steric bulk and/or introduction of a third P-N bond at the central phosphorus atom. Magnetic studies revealed substantial energy barriers (U) of 640 K and 491 K for Dy compounds 1 and 2, respectively, rendering them as some of the best-performing air-stable SIMs amongst the class of SIMs with D symmetry.
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