A library of ab initio Raman spectra for automated identification of 2D materials

Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the computational 2D materials database (C2DB). We benchmark the computational scheme against available experimental data for 15 known monolayers. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS$_2$ (H-phase) and WTe$_2$ (T$^\prime$-phase). The Raman spectra of all materials at different excitation frequencies and polarization configurations are freely available from the C2DB. Our comprehensive and easily accessible library of \textit{ab initio} Raman spectra should be valuable for both theoreticians and experimentalists in the field of 2D materialsComment: 17 pages, 7 figure

Scaling behavior of spin transport in hydrogenated graphene

We calculate the spin transport of hydrogenated graphene using the Landauer-B\"uttiker formalism with a spin-dependent tight-binding Hamiltonian. The advantages of using this method is that it simultaneously gives information on sheet resistance and localization length as well as spin relaxation length. Furthermore, the Landauer-B\"uttiker formula can be computed very efficiently using the recursive Green's function technique. Previous theoretical results on spin relaxation time in hydrogenated graphene have not been in agreement with experiments. Here, we study magnetic defects in graphene with randomly aligned magnetic moments, where interference between spin-channels is explicitly included. We show that the spin relaxation length and sheet resistance scale nearly linearly with the impurity concentration. Moreover, the spin relaxation mechanism in hydrogenated graphene is Markovian only near the charge neutrality point or in the highly dilute impurity limit

The Faraday effect revisited: General theory

This paper is the first in a series revisiting the Faraday effect, or more generally, the theory of electronic quantum transport/optical response in bulk media in the presence of a constant magnetic field. The independent electron approximation is assumed. At zero temperature and zero frequency, if the Fermi energy lies in a spectral gap, we rigorously prove the Widom-Streda formula. For free electrons, the transverse conductivity can be explicitly computed and coincides with the classical result. In the general case, using magnetic perturbation theory, the conductivity tensor is expanded in powers of the strength of the magnetic field $B$. Then the linear term in $B$ of this expansion is written down in terms of the zero magnetic field Green function and the zero field current operator. In the periodic case, the linear term in $B$ of the conductivity tensor is expressed in terms of zero magnetic field Bloch functions and energies. No derivatives with respect to the quasi-momentum appear and thereby all ambiguities are removed, in contrast to earlier work.Comment: Final version, accepted for publication in J. Math. Phy

Inducing spin-dependent tunneling to probe magnetic correlations in optical lattices

We suggest a simple experimental method for probing antiferromagnetic spin correlations of two-component Fermi gases in optical lattices. The method relies on a spin selective Raman transition to excite atoms of one spin species to their first excited vibrational mode where the tunneling is large. The resulting difference in the tunneling dynamics of the two spin species can then be exploited, to reveal the spin correlations by measuring the number of doubly occupied lattice sites at a later time. We perform quantum Monte Carlo simulations of the spin system and solve the optical lattice dynamics numerically to show how the timed probe can be used to identify antiferromagnetic spin correlations in optical lattices.Comment: 5 pages, 5 figure

Antiferromagnetic noise correlations in optical lattices

We analyze how noise correlations probed by time-of-flight (TOF) experiments reveal antiferromagnetic (AF) correlations of fermionic atoms in two-dimensional (2D) and three-dimensional (3D) optical lattices. Combining analytical and quantum Monte Carlo (QMC) calculations using experimentally realistic parameters, we show that AF correlations can be detected for temperatures above and below the critical temperature for AF ordering. It is demonstrated that spin-resolved noise correlations yield important information about the spin ordering. Finally, we show how to extract the spin correlation length and the related critical exponent of the AF transition from the noise.Comment: 4 pages, 4 figure

DFT study of graphene antidot lattices: The roles of geometry relaxation and spin

Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses the urgency of a thorough understanding of their electronic properties. In this work we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 eV to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade-off between computational cost and accuracy. Both methods predict non-degenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local spin texture of both magnetic and non-magnetic symmetries is addressed

Bose Einstein condensation on inhomogeneous amenable graphs

We investigate the Bose-Einstein Condensation on nonhomogeneous amenable networks for the model describing arrays of Josephson junctions. The resulting topological model, whose Hamiltonian is the pure hopping one given by the opposite of the adjacency operator, has also a mathematical interest in itself. We show that for the nonhomogeneous networks like the comb graphs, particles condensate in momentum and configuration space as well. In this case different properties of the network, of geometric and probabilistic nature, such as the volume growth, the shape of the ground state, and the transience, all play a role in the condensation phenomena. The situation is quite different for homogeneous networks where just one of these parameters, e.g. the volume growth, is enough to determine the appearance of the condensation.Comment: 43 pages, 12 figures, final versio

Einstein-Weyl structures corresponding to diagonal K\"ahler Bianchi IX metrics

We analyse in a systematic way the four dimensionnal Einstein-Weyl spaces equipped with a diagonal K\"ahler Bianchi IX metric. In particular, we show that the subclass of Einstein-Weyl structures with a constant conformal scalar curvature is the one with a conformally scalar flat - but not necessarily scalar flat - metric ; we exhibit its 3-parameter distance and Weyl one-form. This extends previous analysis of Pedersen, Swann and Madsen , limited to the scalar flat, antiself-dual case. We also check that, in agreement with a theorem of Derdzinski, the most general conformally Einstein metric in the family of biaxial K\"ahler Bianchi IX metrics is an extremal metric of Calabi, conformal to Carter's metric, thanks to Chave and Valent's results.Comment: 15 pages, Latex file, minor modifications, to be published in Class. Quant. Gra

A Mesolithic settlement site at Howick, Northumberland: a preliminary report

Excavations at a coastal site at Howick during 2000 and 2002 have revealed evidence for a substantial Mesolithic settlement and a Bronze Age cist cemetery. Twenty one radiocarbon determinations of the earlier eighth millennium BP (Cal.) indicate that the Mesolithic site is one of the earliest known in northern Britain. An 8m core of sediment was recovered from stream deposits adjacent to the archaeological site which provides information on local environmental conditions. Howick offers a unique opportunity to understand aspects of hunter-gatherer colonisation and settlement during a period of rapid palaeogeographical change around the margins of the North Sea basin, at a time when it was being progressively inundated by the final stages of the postglacial marine transgression. The cist cemetery will add to the picture of Bronze Age occupation of the coastal strip and again reveals a correlation between the location of Bronze Age and Mesolithic sites which has been observed elsewhere in the region