Electronic and Optical Properties of Vacancy Defects in Transition Metal Dichalcogenides

A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs i) $X$-vacancy, $X_{2}$-vacancy, and iii) $M$-vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn give rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, $\chi_{\parallel}$ and $\chi_{\perp}$. The effects of spin orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of $\sim\mu_{B}$) in MoSe$_{2}$ in the presence of Mo vacancy, which breaks the time reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the 2D Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both $\chi_{\parallel}$ and $\chi_{\perp}$.Comment: 14 pages, 11 figure

Origin of the fast magnetization tunneling in the single-molecule magnet [Ni(hmp)(tBuEtOH)Cl]4

We present high-frequency angle-dependent EPR data for crystals of [NixZn1-x(hmp)(t-BuEtOH)Cl]4 (x = 1 and 0.02). The x = 1 complex behaves as a single-molecule magnet at low temperatures, displaying hysteresis and exceptionally fast magnetization tunneling. We show that this behavior is related to a 4th-order transverse crystal-field interaction, which produces a significant tunnel-splitting (~10 MHz) of the ground state of this S = 4 system. The magnitude of the 4th-order anisotropy, and the dominant axial term (D), can be related to the single-ion interactions (Di and Ei) at the individual NiII sites, as determined for the x = 0.02 crystals.Comment: 11 pages including 2 figure

Beam-based Feedback Simulations for the NLC Linac

Extensive beam-based feedback systems are planned as an integral part of the Next Linear Collider (NLC) control system. Wakefield effects are a significant influence on the feedback design, imposing both architectural and algorithmic constraints. Studies are in progress to assure the optimal selection of devices and to refine and confirm the algorithms for the system design. We show the results of initial simulations, along with evaluations of system response for various conditions of ground motion and other operational disturbances.Comment: 3 pages. Linac2000 conferenc