An official website of the United States government
Abstract Raman scattering is performed on Fe3GeTe2(FGT) at temperatures from 8 to 300 K and under pressures from the ambient pressure to 9.43 GPa. Temperature‐dependent and pressure‐dependent Raman spectra are reported. The results reveal respective anomalous softening and moderate stiffening of the two Raman active modes as a result of the increase of pressure. The anomalous softening suggests anharmonic phonon dynamics and strong spin–phonon coupling. Pressure‐dependent density functional theory and phonon calculations are conducted and used to study the magnetic properties of FGT and assign the observed Raman modes,and. The calculations proved the strong spin–phonon coupling for themode. In addition, a synergistic interplay of pressure‐induced reduction of spin exchange interactions and spin–orbit coupling effect accounts for the softening of themode as pressure increases.
more »
« less
Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling
Abstract The calculation of magnetic transition dipole moments and rotatory strengths was implemented at the zeroth‐order regular approximation (ZORA) two‐component relativistic time‐dependent density functional theory (TDDFT) level. The circular dichroism of the spin‐forbidden ligand‐field transitions of tris(ethylenediamine)cobalt(III) computed in this way agrees very well with available measurements. Phosphorescence dissymmetry factorsand the corresponding lifetimes are evaluated for three N‐heterocyclic‐carbene‐based iridium complexes, two of which contain helicene moieties, and for two platinahelicenes. The agreement with experimental data is satisfactory. The calculations reproduce the signs and order of magnitude of, and the large variations of phosphorescence lifetimes among the systems. The electron spin contribution to the magnetic transition dipole moment is shown to be important in all of the computations.
more »
« less
- Award ID(s):
- 1855470
- PAR ID:
- 10372297
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- ChemistryOpen
- Volume:
- 11
- Issue:
- 5
- ISSN:
- 2191-1363
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Abstract The apparent end of the internally generated Martian magnetic field at 3.6–4.1 Ga is a key event in Martian history and has been linked to insufficient core cooling. We investigate the thermal and magnetic evolution of the Martian core and mantle using parameterized models and considered three improvements on previous studies. First, our models account for thermal stratification in the core. Second, the models are constrained by estimates for the present‐day areotherm. Third, we consider core thermal conductivity,, values in the range 5–40 Was suggested by recent experiments on iron alloys at Mars core conditions. The majority of our models indicate that the core of Mars is fully conductive at present with core temperatures greater than 1940 K. All of our models are consistent with the range ofW. Models with an activation volume of 6 (0)require a mantle reference viscosity of Pa s.more » « less
-
Abstract In this paper, we are interested in the following question: given an arbitrary Steiner triple systemonvertices and any 3‐uniform hypertreeonvertices, is it necessary thatcontainsas a subgraph provided? We show the answer is positive for a class of hypertrees and conjecture that the answer is always positive.more » « less
-
Abstract Plasma sheet electron precipitation into the diffuse aurora is critical for magnetosphere‐ionosphere coupling. Recent studies have shown that electron phase space holes can pitch‐angle scatter electrons and may produce plasma sheet electron precipitation. These studies have assumed identical electron hole parameters to estimate electron scattering rates (Vasko et al., 2018,https://doi.org/10.1063/1.5039687). In this study, we have re‐evaluated the efficiency of this scattering by incorporating realistic electron hole properties from direct spacecraft observations into computing electron diffusion rates and lifetimes. The most important electron hole properties in this evaluation are their distributions in velocity and spatial scale and electric field root‐mean‐square intensity (). Using direct measurements of electron holes during a plasma injection event observed by the Van Allen Probe at, we find that when4 mV/m electron lifetimes can drop below 1 h and are mostly within strong diffusion limits at energies below10 keV. During an injection observed by the THEMIS spacecraft at, electron holes with even typical intensities (1 mV/m) can deplete low‐energy (a few keV) plasma sheet electrons within tens of minutes following injections and convection from the tail. Our results confirm that electron holes are a significant contributor to plasma sheet electron precipitation during injections.more » « less
-
Abstract We investigate in this work two different types of instabilities that set limits on the rotation rates of neutron (compact) stars. The first one is that caused by rotation at the Kepler frequency, at which mass shedding at the star's equator sets in. The second limit is set by instabilities driven by the growth of gravitational radiation‐reaction (GRR) driven‐modes of order, which are moderated by shear and bulk viscosity. The calculations are performed for two relativistic models for the nuclear equation of state, DD2 and ACB4. The latter accounts for a phase transition that gives rise to the existence of so‐called mass‐twin compact stars. Our results confirm that the stable rotation periods of cold neutron stars are determined by themodes and that these modes are excited at rotation periods between 1 and 1.4 ms (20–30% above the Kepler periods of these stars). The situation is reversed in hot neutron stars where bulk viscosity damps the GRR modes, pushing the excitation period of the‐mode instability to values below the Kepler period. For cold mass‐twin compact stars, we find that theinstability sets in at rotation periods between 0.8 and 1 ms (25–30% below the Kepler period). This feature may allow one to distinguish conventional neutron stars from their possibly existing mass‐twin counterparts observationally, provided the‐mode instability, which is expected to compete with the‐mode instability, sets the limit on stable rotation of compact stars.more » « less
