In Situ Solid-State Dewetting of Ag-Au-Pd Alloy: From Macro- to Nanoscale.

Metal alloy nanostructures represent a promising platform for next-generation nanophotonic devices, surpassing the limitations of pure metals by offering additional "buttons" for tailoring their optical properties by compositional variations. While alloyed nanoparticles hold great potential, their scalability and underexplored optical behavior still limit their application. Here, we establish a systematic approach to quantifying the unique optical behavior of the AgAuPd ternary system while providing a direct comparison with its pure constituent metals.

Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems.

Superionic (SI) water ices-high-temperature, high-pressure phases of water in which oxygen ions occupy a regular crystal lattice whereas the protons flow in a liquid-like manner-have attracted a growing amount of attention over the past few years, in particular due to their possible role in the magnetic anomalies of the ice giants Neptune and Uranus. In this paper, we consider the calculation of the free energies of such phases, exploring hybrid reference systems consisting of a combination of an Einstein solid for the oxygen ions occupying a crystal lattice and a Uhlenbeck-Ford potential for the protonic fluid that avoids irregularities associated with possible particle overlaps. Applying this approach to a recent neural-network potential-energy landscape for SI water ice, we compute Gibbs free energies as a function of temperature for the SI fcc and liquid phases to determine the melting temperature T at 340 GPa.

Plastic deformation of superionic water ices.

Due to their potential role in the peculiar geophysical properties of the ice giants Neptune and Uranus, there has been a growing interest in superionic (SI) phases of water ice. So far, however, little attention has been given to their mechanical properties, even though plastic deformation processes in the interiors of planets are known to affect long-term processes, such as plate tectonics and mantle convection. Here, using density functional theory calculations and machine learning techniques, we assess the mechanical response of high-pressure/temperature solid phases of water in terms of their ideal shear strength (ISS) and dislocation behavior.

DFT-1/2 method applied to 3D topological insulators.

In this paper, we present results and describe the methodology of application of DFT-1/2 method for five three-dimensional topological insulators materials that have been extensively studied in last years: BiSe, BiTe, SbTe, CuTlSeand CuTlS. There are many differences between the results of simple DFT calculations and quasiparticle energy correction methods for these materials, especially for band dispersion in the character band inversion region. The DFT-1/2 leads to quite accurate results not only for band gaps, but also for the shape and atomic character of the bands in the neighborhood of the inversion region as well as the topological invariants, essential quantities to describe the topological properties of materials.

Half-integer anomalous currents in 2D materials from a QFT viewpoint.

Charge carriers in Dirac/Weyl semi-metals exhibit a relativistic-like behavior. In this work we propose a novel type of intrinsic half-integer Quantum Hall effect in 2D materials, thereby also offering a topological protection mechanism for the current. Its existence is rooted in the 2D parity anomaly, without any need for a perpendicular magnetic field.

DFT-1/2 method applied to 2D topological insulators: fluorinated and hydrogenated group-IV honeycomb systems.

We present a computationally efficient and accurate methodology to computetopological invariants for systems without inversion symmetry including quasiparticle (QP) effects within the density functional theory (DFT)-1/2 method. The Wannier charge center evolution is applied to compute thetopological invariant and investigate the topological properties of group-IV graphene-like systems, graphene, silicene, germanene and stanene, whose inversion symmetry is broken by simultaneous functionalization with hydrogen and fluorine atoms. Different atomic arrangements are studied.

Efficient calculation of excitonic effects in solids including approximated quasiparticle energies.

In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving the Bethe-Salpeter equation, considering quasiparticle eigenenergies and respective wavefunctions obtained within DFT-1/2 method. The electron-hole ladder diagrams are approximated by the screened exchange.

Electronic properties of fluorides by efficient approximated quasiparticle DFT-1/2 and PSIC methods: BaF, CaF and CdF as test cases.

Dialkali halides are materials of great interest from both fundamental and technological viewpoints, due to their wide transparency range. The accurate determination of their electronic, excitation and optical properties in bulk and low dimensional systems is therefore of crucial importance. Moreover, it is a challenge from the theoretical point of view to deal with quasiparticle band structure calculations for such large energy gap materials, requiring very expensive methods for achieving a desirable accuracy.

Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates.

Growth of X-enes, such as silicene, germanene and stanene, requires passivated substrates to ensure the survival of their exotic properties. Using first-principles methods, we study as-grown graphene on polar SiC surfaces as suitable substrates. Trilayer combinations with coincidence lattices with large hexagonal unit cells allow for strain-free group-IV monolayers.