A Density Functional Theory based study of Electron Transport Through Ferrocene Compounds with Different Anchor Groups in Different Adsorption Configurations of A STM-setup

In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moiety which is connected to i) thiol anchor groups on both sides in a para-connection, ii) a pyridyl anchor group on one side in a meta-connection and a thiol group on the other side in a para-connection, in both cases with acetylenic spacers in between the Ferrocene and the anchors. We predict possible single molecule junction geometries within a scanning tunneling microscopy (STM) setup where we find that the conductance trend for the set of conformations are intriguing in the sense that the conductance does not decrease while the junction length increases which we analyze and explain in terms of Fermi level alignment. We also find a pattern for the current-voltage (IV) curves within the linear-response regime for both molecules we study, where the conductance variation with the molecular configurations is surprisingly small

A nonparametric empirical Bayes approach to covariance matrix estimation

We propose an empirical Bayes method to estimate high-dimensional covariance matrices. Our procedure centers on vectorizing the covariance matrix and treating matrix estimation as a vector estimation problem. Drawing from the compound decision theory literature, we introduce a new class of decision rules that generalizes several existing procedures. We then use a nonparametric empirical Bayes g-modeling approach to estimate the oracle optimal rule in that class. This allows us to let the data itself determine how best to shrink the estimator, rather than shrinking in a pre-determined direction such as toward a diagonal matrix. Simulation results and a gene expression network analysis shows that our approach can outperform a number of state-of-the-art proposals in a wide range of settings, sometimes substantially.Comment: 20 pages, 4 figure

Coupling of pion condensate, chiral condensate and Polyakov loop in an extended NJL model

The Nambu Jona-Lasinio model with a Polyakov loop is extended to finite isospin chemical potential case, which is characterized by simultaneous coupling of pion condensate, chiral condensate and Polyakov loop. The pion condensate, chiral condensate and the Polyakov loop as functions of temperature and isospin chemical potential are investigated by minimizing the thermodynamic potential of the system. The resulting $(T,\mu_I)$ phase diagram is studied with emphasis on the critical point and Polyakov loop dynamics. The tricritical point for the pion superfluidity phase transition is confirmed and the phase transition for isospin symmetry restoration in high isospin chemical potential region perfectly coincides with the crossover phase transition for Polyakov loop. These results are in agreement with the Lattice QCD data.Comment: 15pages, 8 figure

All-Silicon Topological Semimetals with Closed Nodal Line

Owing to the natural compatibility with current semiconductor industry, silicon allotropes with diverse structural and electronic properties provide promising platforms for the next-generation Si-based devices. After screening 230 all-silicon crystals in the zeolite frameworks by first-principles calculations, we disclose two structurally stable Si allotropes (AHT-Si24 and VFI-Si36) containing open channels as topological node-line semimetals with Dirac nodal points forming a nodal loop in the kz=0 plane of Brillouin zone. Interestingly, their nodal loops protected by inversion and time-reversal symmetries are robust against SU(2) symmetry breaking due to very weak spin-orbit coupling of Si. When the nodal lines are projected onto the (001) surface, flat surface bands can be observed because of the nontrivial topology of the bulk band structures. Our discoveries extend the topological physics to the three-dimensional Si materials, highlighting the possibility to realize low-cost, nontoxic and semiconductor-compatible Si-based electronics with topological quantum states