Abstract Recent advances in experimental and computational methods are increasing the quantity complexity of generated data. This massive amount raw data needs to be stored interpreted order advance materials science field. Identifying correlations patterns from large amounts complex is being performed by machine learning algorithms for decades. Recently, community started invest these methodologies extract knowledge insights accumulated review follows a logical sequence starting density...

The increasing interest and research on two-dimensional (2D) materials has not yet translated into a reality of diverse applications. To go beyond graphene transition metal dichalcogenides for several applications, suitable candidates with desirable properties must be proposed. Here we use machine learning techniques to identify thermodynamically stable 2D materials, which is the first essential requirement any application. According formation energy above convex hull, classify as having...

Magnetic materials have been applied in a large variety of technologies, from data storage to quantum devices. The development two-dimensional (2D) has opened new arenas for magnetic compounds, even when classical theories discourage their examination. Here we propose machine-learning-based strategy predict and understand ordering 2D materials. This couples the prediction existence magnetism using random forest Shapley additive explanations method with material maps defined by atomic...

This study integrated accessibility and location-allocation models in geographic information systems as a proposed strategy to improve the spatial planning of public health services. To estimate accessibility, we modified two-step floating catchment area (2SFCA) model with different impedance function, Gaussian weight for competition among service sites, friction coefficient, distances along street network based on Dijkstra's algorithm by performing vectorial analysis. check accuracy...

Crystallographic space group symmetry (CPGS) such as polar and nonpolar crystal classes have long been known to classify compounds that spin-orbit-induced spin splitting. While taking a journey through the Brillouin Zone (BZ) from one k-point another for fixed CPGS, it is expected wavevector point (WPGS) can change, consequently qualitative change in texture of polarization (the expectation value operator $\vec{S}^{nk_{0}}$ Bloch state $u(n,k)$ $k_0$). However, nature (ST) generally...

Many textbook physical effects in crystals are enabled by some specific symmetries. In contrast to such 'apparent effects', 'hidden effect X' refers the general condition where nominal global system symmetry would disallow X, whereas of local sectors within crystal enable X. Known examples include hidden Rashba and/or Dresselhaus spin polarization that require spin-orbit coupling, but unlike their apparent counterparts demonstrated exist non-magnetic systems even inversion-symmetric...

Brazilian Spotted Fever (BSF), caused by the bacterium Rickettsia rickettsii, is tick-borne disease that generates largest number of human deaths in world. In Brazil, current increase BSF cases has been associated with presence and expansion capybaras Hydrochoerus hydrochaeris, which act as primary hosts for tick Amblyomma sculptum, vector R. rickettsii this area.

Abstract Having a direct or indirect band gap can influence the potential applications of semiconductor, for materials are usually not suitable optoelectronic devices. Even though this is fundamental property semiconducting materials, discussed in textbooks, no unified theory exists to explain why material has gap. Here we used an interpretable machine learning model, multiVariate dAta eXplanation (VAX) method, gather information from dataset extracted Materials Project. The contains more...

Three-dimensional topological insulators protected by both the time reversal (TR) and mirror symmetries were recently predicted observed. Two-dimensional materials featuring this property their potential for device applications have been less explored. We find that, in these systems, spin polarization of edge states can be controlled with an external electric field breaking symmetry. This symmetry requires that is perpendicular to plane; therefore, induces spin-polarization components...

Abstract Despite its potential for device application, the nonmagnetic Zeeman effect has only been predicted and observed in two-dimensional compounds. We demonstrate that noncentrosymmetric three-dimensional compounds can also exhibit a Zeeman-type spin splitting, allowing splitting control by changing growth direction of slabs formed these determine required conditions this effect: (i) including polar nonpolar point groups, (ii) valence band maximum or conduction minimum generic k -point,...

Cofunctionality---the coexistence of different (possibly even contraindicated) properties in the same compound---is an exciting prospect that never fails to deliver interesting surprises, as transparent while electrically conducting compounds, topological insulators having Rashba spin split bands, or thermally insulating (thermoelectric) compounds. Here we study a cofunctionality ferroelectricity and effect combines directional helical spin-polarization characteristic energy bands bulk...

Abstract The discovery and realization of topological insulators, a phase matter which hosts metallic boundary states when the d -dimension insulating bulk is confined to ( − 1)-dimensions, led several potential applications. Recently, it was shown that protected can manifest in 2)-dimensions, such as hinge corner for three- two-dimensional systems, respectively. These nontrivial materials are named higher-order insulators (HOTIs). Here we show connection between spin Hall effect HOTIs using...

There are a huge number of pathogens with multi-component transmission cycles, involving amplifier hosts, vectors or complex pathogen life cycles. These systems present challenges in terms modeling and policy development. A lethal tick-borne infectious disease, the Brazilian Spotted Fever (BSF), is relevant example that. The current increase human cases BSF has been associated presence expansion capybara Hydrochoerus hydrochaeris, host for agent Rickettsia rickettsii primary tick vector...

We propose that the simultaneous presence of both Rashba and band inversion can lead to a Rashba-like spin splitting formed by two bands with same in-plane helical texture. Because this unconventional texture, backscattering is forbidden in edge bulk conductivity channels. noncentrosymmetric honeycomb-lattice quantum Hall (QSH) insulator family IV, V, VII elements property. The system Bi, Pb, I atoms mechanically stable has large 60 meV nontrivial gap 0.14 eV. Since states are protected...

This paper represents one contribution to a larger Roadmap article reviewing the current status of FHI-aims code. In this contribution, implementation polarization, Born-effective charges and topological invariants using Berry-phase approach in all-electron, numeric atom-centered orbitals framework is summarized. Guidelines on usage links tutorials are provided.

We have performed an ab initio investigation of the electronic properties graphene sheet adsorbed by Ru adatoms (Ru/graphene). For a particular set triangular arrays adatoms, we find formation four (spin-polarized) Dirac cones attributed to suitable overlap between two hexagonal lattices: one composed C sites sheet, and other formed surface potential induced adatoms. Upon presence spin-orbit coupling (SOC) nontrivial band gaps take place at promoting several topological phases. Depending on...

The development of spintronic devices demands the existence materials with some kind spin splitting (SS). In this Data Descriptor, we build a database ab initio calculated SS in 2D materials. More than that, propose workflow for design integrating an inverse approach and Bayesian inference optimization. We use prediction prototypes applications as illustrative example proposed workflow. process starts establishment principles (the physical mechanism behind target properties), that are used...

We put forward a tight-binding model for rhombohedral topological insulator materials with the space group ${D}_{3d}^{5}(R\overline{3}m)$. The describes bulk band structure of these over whole Brillouin zone. Within this framework, we also describe nature surface states, characterized by Dirac conelike dispersion and emergence projected states near to point in energy. find that breaking ${R}_{3}$ symmetry as one moves away from $\mathrm{\ensuremath{\Gamma}}$ has an important role...

The molybdenum benzylidynes [ArC≡Mo(OC(CF3)2CH3)3(1,2-dimethoxyethane)], where Ar = Ph (2a), p-(OCH3)C6H4 (2b), p-(CF3)C6H4 (2c), p-(NO2)C6H4 (2d), or 4-(NO2)-3-(CF3)C6H3 (2e), and [p-(NO2)C6H4C≡Mo(OC(CF3)2CH3)3] (2f) catalyze the ring-closing metathesis (RCM) reaction of diallyl N-tosylamide (3) to produce 1-tosyl-2,5-dihydro-1H-pyrrole (4) ethylene. scope RCM catalytic activity 2e, cross-metathesis 1-hexene, ring-opening polymerization cyclooctene were explored. X-ray crystal structure 2e...