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Register a new userTwists and The Electronic Structure of Graphitic Materials
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We analyze the effect of twists on the electronic structure of configurations of infinite stacks of graphene layers. We focus on three different cases: an infinite stack where each layer is rotated with respect to the previous one by a fixed angle, two pieces of semi-infinite graphite rotated with respect to each other, and finally a single layer of graphene rotated with respect to a graphite surface. In all three cases we find a rich structure, with sharp resonances and flat bands for small twist angles. The method used can be easily generalized to more complex arrangements and stacking sequences.
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Polaron spectral functions are computed for highly doped graphene-on-substrate and other atomically thin graphitic systems using the diagrammatic Monte Carlo technique. The specific aim is to investigate the effects of interaction on spectral functions when the symmetry between sub-lattices of a honeycomb lattice has been broken by the substrate or ionicity, inducing a band gap. Introduction of electron-phonon coupling leads to several polaronic features, such as band-flattening and changes in particle lifetimes. At the K point, differences between energies on each sub-lattice increase with electron-phonon coupling, indicating an augmented transport gap, while the spectral gap decreases slightly. Effects of phonon dispersion and long-range interactions are investigated, and found to lead to only quantitative changes in spectra.
BaVS3 is a moderately correlated d-electron system with a rich phase diagram. To construct the corresponding minimal electronic model, one has to decide which d-states are occupied, and to which extent. The ARPES experiment presented here shows that the behavior of BaVS3 is governed by the coexistence of wide-band (A_1g) and narrow-band (twofold degenerate E) d-electrons. We sketch a lattice fermion model which may serve as a minimal model of BaVS3. This serves foremost for the understanding of the metal-insulator in pure BaVS3 and its absence in some related compounds. The nature of the low temperature magnetic order differs for several systems which may be described in terms of the same electron model. We describe several recent experiments which give information about magnetic order at high pressures. In particular, we discuss field-induced insulator-to-metal transition at slightly subcritical pressures, and an evidence for magnetic order in the high-pressure metallic phase. The phase diagram of Sr-doped BaVS3 is also discussed. The complexity of the phases of BaVS3 arises from the fact that it is simultaneously unstable against several kinds of instabilities.
We investigate the band structure of electrons bound on periodic curved surfaces. We have formulated Schr{o}dingers equation with the Weierstrass representation when the surface is minimal, which is numerically solved. Bands and the Bloch wavefunctions are basically determined by the way in which the ``pipes are connected into a network, where the Bonnet(conformal)-transformed surfaces have related electronic strucutres. We then examine, as a realisation of periodic surfaces, the tight-binding model for atomic networks (``sponges), where the low-energy spectrum coincides with those for continuous curved surfaces.
The electronic structure of some europium chalcogenides and pnictides is calculated using the {it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare earth $f-$electrons and an itinerant description of $s$, $p$ and $d$-electrons. Localising different numbers of $f$-electrons on the rare earth atom corresponds to different nominal valencies, and the total energies can be compared, providing a first-principles description of valency. All the chalcogenides are found to be insulators in the ferromagnetic state and to have a divalent configuration. For the pnictides we find that EuN is half-metallic and the rest are normal metals. However a valence change occurs as we go down the pnictide column of the Periodic Table. EuN and EuP are trivalent, EuAs is only just trivalent and EuSb is found to be divalent. Our results suggest that these materials may find application in spintronic and spin filtering devices.
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained RPA (cRPA). The input is simply the Kohn-Sham eigenfunctions and eigenvalues obtained within the LDA. In our proposed self-consistent LDA+U scheme, we calculate the LDA+U eigenfunctions and eigenvalues and use these to extract U. The updated U is then used in the next iteration to obtain a new set of eigenfunctions and eigenvalues and the iteration is continued until convergence is achieved. The most significant result is that our numerical approach is indeed stable: it is possible to find the effective exchange and correlation interaction matrix in a self-consistent way, resulting in a significant improvement over the LDA results, regarding both the bandgap in NiO and the f-band exchange spin-splitting in Gd, but some discrepancies still remain.
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