Magnetism and Antiferroelectricity in MgB6_6

We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is responsible for the magnetic moment formation. Then, long-range magnetic order can emerge from the overlap of such orbitals above percolation threshold. Although there is a finite density of states at the Fermi level, the localized nature of the charge density causes an inefficient electron screening. We find that the Mg ions can displace from the center of their cubic cage, thus generating electrical dipoles. In the ground state these order in an antiferroelectric configuration. If proved experimentally, this will be the first material without d or f electrons displaying the coexistence of magnetic and electric order

Designing electrical contacts to MoS2_2 monolayers: A computational study

Studying the reason, why single-layer molybdenum disulfide (MoS$_2$) appears to fall short of its promising potential in flexible nanoelectronics, we found that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS$_2$/metal contacts, we performed ab initio density functional theory calculations for the geometry, bonding and electronic structure of the contact region. We found that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS$_2$ and propose Ti as a representative example of suitable alternative electrode materials

Point contacts and boundary triples

We suggest an abstract approach for point contact problems in the framework of boundary triples. Using this approach we obtain the perturbation series for a simple eigenvalue in the discrete spectrum of the model self-adjoint extension with weak point coupling. An example of a two-level quantum model is provided.Comment: A few typos corrected. An example of a two-level quantum model is provide

Coherence and Josephson oscillations between two tunnel-coupled one-dimensional atomic quasicondensates at finite temperature

We revisit the theory of tunnel-coupled atomic quasicondensates in double-well elongated traps at finite temperatures. Using the functional-integral approach, we calculate the relative-phase correlation function beyond the harmonic limit of small fluctuations of the relative phase and its conjugate relative-density variable. We show that the thermal fluctuations of the relative phase between the two quasicondensates decrease the frequency of Josephson oscillations and even wash out these oscillations for small values of the tunnel coupling.Comment: revtex4, 4 figures (.eps

Molybdenum chalcohalide nanowires as building blocks of nanodevices

Molybdenum chalcohalide nanowires are systems, which structural, electronic and optical properties have been analyzed in detail. However, their potential as building blocks for electronic devices has not been investigated so far. This question is raised in Dissertation, focusing on unique electronic transport properties of these systems, and comparing them with those of the popular carbon nanotubes

Proximity induced topological state in graphene

The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the possibility of forming topologically protected interfaces between different materials. Here we propose that a topological phase can be transferred to graphene by proximity with the three-dimensional topological insulator Bi$_2$Se$_3$. By using density functional and transport theory we prove that, at the verge of the chemical bond formation, a hybrid state forms at the graphene/Bi$_2$Se$_3$ interface. The state has Dirac-cone-like dispersion at the $\Gamma$ point and a well-defined helical spin-texture, indicating its topologically protected nature. This demonstrates that proximity can transfer the topological phase from Bi$_2$Se$_3$ to graphene.Comment: 6 pages, 4 figure

Application of coupled-wave Wentzel-Kramers-Brillouin approximation to ground penetrating radar

This paper deals with bistatic subsurface probing of a horizontally layered dielectric half-space by means of ultra-wideband electromagnetic waves. In particular, the main objective of this work is to present a new method for the solution of the two-dimensional back-scattering problem arising when a pulsed electromagnetic signal impinges on a non-uniform dielectric half-space; this scenario is of interest for ground penetrating radar (GPR) applications. For the analytical description of the signal generated by the interaction of the emitted pulse with the environment, we developed and implemented a novel time-domain version of the coupled-wave Wentzel-Kramers-Brillouin approximation. We compared our solution with finite-difference time-domain (FDTD) results, achieving a very good agreement. We then applied the proposed technique to two case studies: in particular, our method was employed for the post-processing of experimental radargrams collected on Lake Chebarkul, in Russia, and for the simulation of GPR probing of the Moon surface, to detect smooth gradients of the dielectric permittivity in lunar regolith. The main conclusions resulting from our study are that our semi-analytical method is accurate, radically accelerates calculations compared to simpler mathematical formulations with a mostly numerical nature (such as the FDTD technique), and can be effectively used to aid the interpretation of GPR data. The method is capable to correctly predict the protracted return signals originated by smooth transition layers of the subsurface dielectric medium. The accuracy and numerical efficiency of our computational approach make promising its further development

Connecting the dots: a multi-pivot approach to data exploration

The purpose of data browsers is to help users identify and query data effectively without being overwhelmed by large complex graphs of data. A proposed solution to identify and query data in graph-based datasets is Pivoting (or set-oriented browsing), a many-to-many graph browsing technique that allows users to navigate the graph by starting from a set of instances followed by navigation through common links. Relying solely on navigation, however, makes it difficult for users to find paths or even see if the element of interest is in the graph when the points of interest may be many vertices apart. Further challenges include finding paths which require combinations of forward and backward links in order to make the necessary connections which further adds to the complexity of pivoting. In order to mitigate the effects of these problems and enhance the strengths of pivoting we present a multi-pivot approach which we embodied in tool called Visor. Visor allows users to explore from multiple points in the graph, helping users connect key points of interest in the graph on the conceptual level, visually occluding the remainder parts of the graph, thus helping create a road-map for navigation. We carried out an user study to demonstrate the viability of our approach