3,387 research outputs found
First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions
A generalized Green's function theory is developed to simulate the inelastic
electron tunneling spectroscopy (IETS) of molecular junctions. It has been
applied to a realistic molecular junction with an octanedithiolate embedded
between two gold contacts in combination with the hybrid density functional
theory calculations. The calculated spectra are in excellent agreement with
recent experimental results. Strong temperature dependence of the experimental
IETS spectra is also reproduced. It is shown that the IETS is extremely
sensitive to the intra-molecular conformation and to the molecule-metal contact
geometry
Hidden persistent spin texture in bulk crystals
Exploring hidden effects that have been overlooked given the nominal global
crystal symmetry but are indeed visible in solid-state materials has been a
fascinating subject of research recently. Here, we introduce a novel type of
hidden persistent spin texture (HPST) in nonmagnetic bulk crystals consisting
of a pair of real-space sectors. In these crystals, the doubly degenerate bands
formed in the momentum space can exhibit a uniform spin configuration with
opposite spin orientations, which are spatially separated in the paired
sectors. Interestingly, we find that such a type of spin texture can be hidden
in both centrosymmetric and non-centrosymmetric materials. We further
demonstrate the important role of nonsymmorphic twofold screw-rotational
symmetry played in the formation of HPST. Moreover, two representative material
examples, i.e., centrosymmetric WSe and noncentrosymmetric BaBiO,
are identified to show HPST via first-principles calculations. Our finding thus
not only opens new perspectives for hidden spin polarization research but also
significantly broadens the range of materials towards spintronics applications.Comment: 5 pages, 3 figure
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