Chirality-driven topological electronic structure of DNA-like materials

Electronic Structure of Crystalline Materials

Thermally Driven Electronic Topological Transition in FeTi.

Ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M_{5}^{-} phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoe...

Topological Bifurcation Analysis: Electronic Structure of CH5+

tions of the channels. The p4 squarate has C,, crystallographic symmetry, whereas the pJp, squarate and vanadium dimer have D,, symmetry. The window of the square channels has dimensions p a l 2 x c = 7.04 x 7.11 A, which is comparable to the pore size of SAPO-40 zeolite (6.7 x 6.9 The water cluster in the ab plane is further hydrogen-bonded into a layer, resulting in additional eight-membered ...

Electronic Structure of Materials under Pressure

Parameter-free calculations based on the density-functional theory are used to examine high-pressure phases of solids. For the elemental semiconductors, as represented by Si, the high-pressure phases are examined in some detail, and particular attention is paid to the Si-VI orthorhombic (Cmca) structure which was resolved only very recently. For III-V semiconductors the optimization of the stru...

Electronic structure of wet DNA.

The electronic properties of a Z-DNA crystal synthesized in the laboratory are investigated by means of density-functional theory Car-Parrinello calculations. The electronic structure has a gap of only 1.28 eV. This separates a manifold of 12 occupied states which came from the pi guanine orbitals from the lowest empty states in which the electron is transferred to the Na+ from PO-4 groups and ...