Gold in graphene: in-plane adsorption and diffusion

We study the bonding and diffusion of Au in graphene vacancies using density-functional theory. Energetics show that Au adsorbs preferably to double vacancies, steadily in-plane with graphene. All diffusion barriers for the complex of Au in double vacancy are above 4 eV, whereas the barriers for larger vacancies are below 2 eV. Our results support the main results of a recent experiment [Gan et al., Small 4, 587 (2008)], but suggest that the observed diffusion mechanism is not thermally activated, but radiation-enhanced.Comment: 3 pages, 3 figure

Magnetic phases of one-dimensional lattices with 2 to 4 fermions per site

We study the spectral and magnetic properties of one-dimensional lattices filled with 2 to 4 fermions (with spin 1/2) per lattice site. We use a generalized Hubbard model that takes account all interactions on a lattice site, and solve the many-particle problem by exact diagonalization. We find an intriguing magnetic phase diagram which includes ferromagnetism, spin-one Heisenberg antiferromagnetism, and orbital antiferromagnetism.Comment: 8 pages, 6 figure

Comparison of Raman spectra and vibrational density of states between graphene nanoribbons with different edges

Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from the emergence of high-energy vibrational mode due to strong triple bonds at the edges. This mode is visible also in the Raman spectrum. Total vibrational density of states of the reconstructed zigzag edge is observed to resemble the vibrational density of states of armchair, rather than zigzag, graphene nanoribbon. Edge-related vibrational states increase in energy which corroborates increased ridigity of the reconstructed zigzag edge.Comment: 4 pages, 4 figure

Density Functional Theory of Multicomponent Quantum Dots

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different types of fermions with isotropic effective masses. The density functional method with the local density approximation is used. The increased number of internal (Kohn-Sham) states leads to a generalisation of Hund's first rule at high densities. At low densitites the formation of Wigner molecules is favored by the increased internal freedom.Comment: 11 pages, 5 figure

Magnetism in one-dimensional quantum dot arrays

We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice constant, the single dots overlap, forming a non-magnetic quantum wire with nearly homogenous density. As the confinement perpendicular to the wire is increased, i.e. as the wire is squeezed to become more one-dimensional, it undergoes a spin-Peierls transition. Magnetism sets in as the quantum dots are placed further apart. It is determined by the electronic shell filling of the individual quantum dots. At larger values of the lattice constant, the band structure for odd numbers of electrons per dot indicates that the array could support spin-polarized transport and therefore act as a spin filter.Comment: 11 pages, 6 figure

Rotational and vibrational spectra of quantum rings

One can confine the two-dimensional electron gas in semiconductor heterostructures electrostatically or by etching techniques such that a small electron island is formed. These man-made ``artificial atoms'' provide the experimental realization of a text-book example of many-particle physics: a finite number of quantum particles in a trap. Much effort was spent on making such "quantum dots" smaller and going from the mesoscopic to the quantum regime. Far-reaching analogies to the physics of atoms, nuclei or metal clusters were obvious from the very beginning: The concepts of shell structure and Hund's rules were found to apply -- just as in real atoms! In this Letter, we report the discovery that electrons confined in ring-shaped quantum dots form rather rigid molecules with antiferromagnetic order in the ground state. This can be seen best from an analysis of the rotational and vibrational excitations

On the formation of Wigner molecules in small quantum dots

It was recently argued that in small quantum dots the electrons could crystallize at much higher densities than in the infinite two-dimensional electron gas. We compare predictions that the onset of spin polarization and the formation of Wigner molecules occurs at a density parameter $r_s\approx 4 a_B^*$ to the results of a straight-forward diagonalization of the Hamiltonian matrix

Persistent Currents in Small, Imperfect Hubbard Rings

We have done a study with small, imperfect Hubbard rings with exact diagonalization. The results for few-electron rings show, that the imperfection, whether localized or not, nearly always decrease, but can also \emph{increase} the persistent current, depending on the character of the imperfection and the on-site interaction. The calculations are generally in agreement with more specialized studies. In most cases the electron spin plays an important role.Comment: 6 pages, 4 figure

Association of shift work with mood disorders and sleep problems according to chronotype: a 17-year cohort study

Both evening chronotype and shift work are associated with depressive symptoms. This study examined whether the association between shift work and mood disorders and sleep problems varies by chronotype. The study population included 10637 participants from the Finnish Hospital Personnel Cohort Study. Work schedule was assessed using repeated questionnaires between 2000 and 2017. Chronotype, assessed using a single item from the Diurnal Type Scale, was categorized into definite morning, somewhat morning, somewhat evening, and definite evening types. The presence of mood disorders was identified by the 12-item General Health Questionnaire. Sleep problems were assessed by self-reported frequency of difficulty falling asleep and maintaining asleep. Longitudinal fixed effects models were used to examine the associations between shift work and the presence of mood disorders and sleep problems, stratified by chronotype. We found that fixed night work was associated with mood disorders among somewhat evening (adjusted odds ratio [OR] 1.91, 95% CI 1.09-3.34) and definite evening-type workers (adjusted OR 2.05, 95% CI 1.06-3.98). Shift work with night shifts was associated with mood disorders among definite evening-type workers (adjusted OR 1.75, 95% CI 1.18-2.60). Similarly, fixed night work was associated with difficulty maintaining sleep only among evening-type workers. In conclusion, evening chronotype increase the vulnerability to mood disorders and sleep disturbances related to night work