Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally

Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects

We analyze the influence of spatial orientation on the optical response of hydrogenated silicon quantum wires. The results are relevant for the interpretation of the optical properties of light emitting porous silicon. We study (111)-oriented wires and compare the present results with those previously obtained within the same theoretical framework for (001)-oriented wires [F. Buda {\it et al.}, {\it Phys. Rev. Lett.} {\bf 69}, 1272, (1992)]. In analogy with the (001)-oriented wires and at variance with crystalline bulk silicon, we find that the (111)-oriented wires exhibit a direct gap at ${\bf k}=0$ whose value is largely enhanced with respect to that found in bulk silicon because of quantum confinement effects. The imaginary part of the dielectric function, for the external field polarized in the direction of the axis of the wires, shows features that, while being qualitatively similar to those observed for the (001) wires, are not present in the bulk. The main conclusion which emerges from the present study is that, if wires a few nanometers large are present in the porous material, they are optically active independently of their specific orientation.Comment: 14 pages (plus 6 figures), Revte

Spontaneous formation and stability of small GaP fullerenes

We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters suggests the stability of hetero-fullerenes formed by a compound with zincblend bulk structure. We find that GaP fullerenes up to 28 atoms have high symmetry, closed electronic shells, large HOMO-LUMO energy gaps and do not dissociate when ionized. We compare our results for GaP with those obtained by other groups for the corresponding BN clusters.Comment: To appear on PRL, 4 pages, 1 figure, Late

Domain wall tilting in the presence of the Dzyaloshinskii-Moriya interaction in out-of-plane magnetized magnetic nanotracks

We show that the Dzyaloshinskii-Moriya interaction (DMI) can lead to a tilting of the domain wall (DW) surface in perpendicularly magnetized magnetic nanotracks when DW dynamics is driven by an easy axis magnetic field or a spin polarized current. The DW tilting affects the DW dynamics for large DMI and the tilting relaxation time can be very large as it scales with the square of the track width. The results are well explained by an analytical model based on a Lagrangian approach where the DMI and the DW tilting are included. We propose a simple way to estimate the DMI in a magnetic multilayers by measuring the dependence of the DW tilt angle on a transverse static magnetic field. Our results shed light on the current induced DW tilting observed recently in Co/Ni multilayers with inversion asymmetry, and further support the presence of DMI in these systems.Comment: 12 pages, 3 figures, 1 Supplementary Material

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Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/25969/1/0000035.pd

Further search for a neutral boson with a mass around 9 MeV/c2

Two dedicated experiments on internal pair conversion (IPC) of isoscalar M1 transitions were carried out in order to test a 9 MeV/c2 X-boson scenario. In the 7Li(p,e+e-)8Be reaction at 1.1 MeV proton energy to the predominantly T=0 level at 18.15 MeV, a significant deviation from IPC was observed at large pair correlation angles. In the 11B(d,n e+e-)12C reaction at 1.6 MeV, leading to the 12.71 MeV 1+ level with pure T=0 character, an anomaly was observed at 9 MeV/c2. The compatibility of the results with the scenario is discussed.Comment: 12 pages, 5 figures, 2 table