Single-Dirac-Cone topological surface states in TlBiSe2 class of Topological Insulators

We have investigated several strong spin-orbit coupling ternary chalcogenides related to the (Pb,Sn)Te series of compounds. Our first-principles calculations predict the low temperature rhombohedral ordered phase in TlBiTe2, TlBiSe2, and TlSbX2 (X=Te, Se, S) to be topologically Kane-Mele Z2 = -1 nontrivial. We identify the specific surface termination that realizes the single Dirac cone through first-principles surface state computations. This termination minimizes effects of dangling bonds making it favorable for photoemission (ARPES) experiments. Our analysis predicts that thin films of these materials would harbor novel 2D quantum spin Hall states, and support odd-parity topological superconductivity. For a related work also see arXiv:1003.2615v1. Experimental ARPES results will be published elsewhere.Comment: Accepted for publication in Phys. Rev. Lett. (2010). Submitted March 201

Ethical Control of Unmanned Systems: lifesaving/lethal scenarios for naval operations

Prepared for: Raytheon Missiles & Defense under NCRADA-NPS-19-0227This research in Ethical Control of Unmanned Systems applies precepts of Network Optional Warfare (NOW) to develop a three-step Mission Execution Ontology (MEO) methodology for validating, simulating, and implementing mission orders for unmanned systems. First, mission orders are represented in ontologies that are understandable by humans and readable by machines. Next, the MEO is validated and tested for logical coherence using Semantic Web standards. The validated MEO is refined for implementation in simulation and visualization. This process is iterated until the MEO is ready for implementation. This methodology is applied to four Naval scenarios in order of increasing challenges that the operational environment and the adversary impose on the Human-Machine Team. The extent of challenge to Ethical Control in the scenarios is used to refine the MEO for the unmanned system. The research also considers Data-Centric Security and blockchain distributed ledger as enabling technologies for Ethical Control. Data-Centric Security is a combination of structured messaging, efficient compression, digital signature, and document encryption, in correct order, for round-trip messaging. Blockchain distributed ledger has potential to further add integrity measures for aggregated message sets, confirming receipt/response/sequencing without undetected message loss. When implemented, these technologies together form the end-to-end data security that ensures mutual trust and command authority in real-world operational environments—despite the potential presence of interfering network conditions, intermittent gaps, or potential opponent intercept. A coherent Ethical Control approach to command and control of unmanned systems is thus feasible. Therefore, this research concludes that maintaining human control of unmanned systems at long ranges of time-duration and distance, in denied, degraded, and deceptive environments, is possible through well-defined mission orders and data security technologies. Finally, as the human role remains essential in Ethical Control of unmanned systems, this research recommends the development of an unmanned system qualification process for Naval operations, as well as additional research prioritized based on urgency and impact.Raytheon Missiles & DefenseRaytheon Missiles & Defense (RMD).Approved for public release; distribution is unlimited

Ab initio theory and modeling of water

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice I{\it h} at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner

Supercooled Water and the Kinetic Glass Transition II: Collective Dynamics

In this article we study in detail the Q-vector dependence of the collective dynamics in simulated deeply supercooled SPC/E water. The evolution of the system has been followed for 250 ns at low T, allowing a clear identification of a two step relaxation process. We present evidence in favor of the use of the mode coupling theory for supercooled liquid as framework for the description of the slow alpha-relaxation dynamics in SPC/E water, notwithstanding the fact that the cage formation in this system is controlled by the formation of an open network of hydrogen bonds as opposed to packing constraints, as in the case of simple liquids.Comment: rev-tex + 9 figure

An Analysis of the Environments of FU Orionis Objects with Herschel

We present Herschel-HIFI, SPIRE, and PACS 50-670 {\mu}m imaging and spectroscopy of six FU Orionis-type objects and candidates (FU Orionis, V1735 Cyg, V1515 Cyg, V1057 Cyg, V1331 Cyg, and HBC 722), ranging in outburst date from 1936-2010, from the "FOOSH" (FU Orionis Objects Surveyed with Herschel) program, as well as ancillary results from Spitzer-IRS and the Caltech Submillimeter Observatory. In their system properties (Lbol, Tbol, line emission), we find that FUors are in a variety of evolutionary states. Additionally, some FUors have features of both Class I and II sources: warm continuum consistent with Class II sources, but rotational line emission typical of Class I, far higher than Class II sources of similar mass/luminosity. Combining several classification techniques, we find an evolutionary sequence consistent with previous mid-IR indicators. We detect [O I] in every source at luminosities consistent with Class 0/I protostars, much greater than in Class II disks. We detect transitions of 13CO (J_up of 5 to 8) around two sources (V1735 Cyg and HBC 722) but attribute them to nearby protostars. Of the remaining sources, three (FU Ori, V1515 Cyg, and V1331 Cyg) exhibit only low-lying CO, but one (V1057 Cyg) shows CO up to J = 23 - 22 and evidence for H2O and OH emission, at strengths typical of protostars rather than T Tauri stars. Rotational temperatures for "cool" CO components range from 20-81 K, for ~ 10^50 total CO molecules. We detect [C I] and [N II] primarily as diffuse emission.Comment: 31 pages, 15 figures; accepted to Ap

A topological insulator surface under strong Coulomb, magnetic and disorder perturbations

Three dimensional topological insulators embody a newly discovered state of matter characterized by conducting spin-momentum locked surface states that span the bulk band gap as demonstrated via spin-resolved ARPES measurements . This highly unusual surface environment provides a rich ground for the discovery of novel physical phenomena. Here we present the first controlled study of the topological insulator surfaces under strong Coulomb, magnetic and disorder perturbations. We have used interaction of iron, with a large Coulomb state and significant magnetic moment as a probe to \textit{systematically test the robustness} of the topological surface states of the model topological insulator Bi$_2$Se$_3$. We observe that strong perturbation leads to the creation of odd multiples of Dirac fermions and that magnetic interactions break time reversal symmetry in the presence of band hybridization. We also present a theoretical model to account for the altered surface of Bi$_2$Se$_3$. Taken collectively, these results are a critical guide in manipulating topological surfaces for probing fundamental physics or developing device applications.Comment: 14 pages, 4 Figures. arXiv admin note: substantial text overlap with arXiv:1009.621

Kernel Formula Approach to the Universal Whitham Hierarchy

We derive the dispersionless Hirota equations of the universal Whitham hierarchy from the kernel formula approach proposed by Carroll and Kodama. Besides, we also verify the associativity equations in this hierarchy from the dispersionless Hirota equations and give a realization of the associative algebra with structure constants expressed in terms of the residue formulas.Comment: 18 page

High resolution Compton scattering as a Probe of the Fermi surface in the Iron-based superconductor LaO1−xFxFeAsLaO_{1-x}F_xFeAs

We have carried out first principles all-electron calculations of the (001)-projected 2D electron momentum density and the directional Compton profiles along the [100], [001] and [110] directions in the Fe-based superconductor LaOFeAs within the framework of the local density approximation. We identify Fermi surface features in the 2D electron momentum density and the directional Compton profiles, and discuss issues related to the observation of these features via Compton scattering experiments.Comment: 4 pages, 3 figure