Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)1−x_{1-x}(ZnO)x_x

This paper studies short-range order (SRO) in the semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit strong SRO because of the energetic preference for the valence-matched nearest-neighbor Ga-N and Zn-O pairs. To represent the SRO-related structural correlations, we introduce the concept of Special Quasi-ordered Structure (SQoS). Subsequent DFT calculations reveal dramatic influence of SRO on the atomic, electronic and vibrational properties of the (GaN)$_{1-x}$(ZnO)$_x$ alloy. Due to the enhanced statistical presence of the energetically unfavored Zn-N bonds with the strong Zn3$d$-N2$p$ repulsion, the disordered alloys exhibit much larger lattice bowing and band-gap reduction than those of the short-range ordered alloys. Inclusion of lattice vibrations stabilizes the disordered alloy

J/\psi polarization in photo-production up-to the next-to-leading order of QCD

We investigate the J/psi polarization in photoproduction at the Hadron Electron Ring Accelerator(HERA) up to the next-to-leading order of QCD. The results show that the transverse momentum p_t and energy fraction z distributions of J/psi production do not agree with the observed ones very well. The theoretical uncertainties for the z distributions of the J/psi polarization parameters with respect to various choices of the renormalization and factorization scales are too large to give an accurate prediction. The uncertainties for the p_t distributions of these parameters are small when p_t>3GeV and the obtained p_t distributions can not describe the experimental data even in this region.Comment: 5 pages, 3 figures. Discussion on the theoretical uncertainties from the choice of renormalization scale was adde

Do methanethiol adsorbates on the Au(111) surface dissociate?

The interaction of methanethiol molecules CH$_{3}$SH with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanethiol molecules are adsorbed on the regular Au(111) surface. However, it breaks if defects are present in the Au(111) surface. At low coverage, the fcc region is favored for S atom adsorption, but at saturated coverage the adsorption energies at various sites are almost iso-energetic. The presented calculations show that a methanethiol layer on the regular Au(111) surface does not dimerize.Comment: 4 pages, 2 figures, 4 tables, submitted to Phys. Rev. Let