497 citations · 1.5k across the 14 of their papers we have counts for
14 papers
Direct calculation of the ionic mobility in superionic conductors
Alexandra Carvalho, Suchit Negi, Antonio Helio Castro Neto
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first…
Two-dimensional non-linear hydrodynamics and nanofluidics
Maxim Trushin, Alexandra Carvalho, A. H. Castro Neto
A water monolayer squeezed between two solid planes experiences strong out-of-plane confinement effects while expanding freely within the plane. As a consequence, the transport of…
Microscopic theory of ionic motion in solid electrolytes
Aleksandr Rodin, Keian Noori, Alexandra Carvalho +1
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general…
Microscopic theory of ionic motion in solids
Aleksandr Rodin, Keian Noori, Alexandra Carvalho +1
Drag and diffusion of mobile ions in solids are of interest for both purely theoretical and applied scientific communities. This article proposes a theoretical description of ion d…
Computational methods for 2D materials modelling
A. Carvalho, P. E. Trevisanutto, S. Taioli +1
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimen…
Tunable van Hove Singularities and Correlated States in Twisted Trilayer Graphene
Yanmeng Shi, Shuigang Xu, Mohammed M. Al Ezzi +16
Understanding and tuning correlated states is of great interest and significance to modern condensed matter physics. The recent discovery of unconventional superconductivity and Mo…
Spin-Orbit Dirac Fermions in 2D Systems
Aleksandr S. Rodin, Paul Z. Hanakata, Alexandra Carvalho +3
We propose a novel model for including spin-orbit interactions in buckled two dimensional systems. Our results show that in such systems, intrinsic spin-orbit coupling leads to a f…
Strongly bound Mott-Wannier Excitons in GeS and GeSe monolayers
Lidia C. Gomes, P. E. Trevisanutto, A. Carvalho +2
The excitonic spectra of single layer GeS and GeSe are predicted by ab initio GW-Bethe Salpeter equation calculations. G 0 W 0 calculations for the band structures find a fundament…
Vacancies and oxidation of 2D group-IV monochalcogenides
Lídia C. Gomes, A. Carvalho, A. H. Castro Neto
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configuration…
Enhanced piezoelectricity and modified dielectric screening of 2-D group-IV monochalcogenides
Lídia C. Gomes, A. Carvalho, A. H. Castro Neto
We use first principles calculations to investigate the lattice properties of group-IV monochalcogenides. These include static dielectric permittivity, elastic and piezoelectric te…
Valleytronics in Tin (II) Sulfide
A. S. Rodin, L. C. Gomes, A. Carvalho +1
Tin (II) sulfide (SnS) is a layered mineral found in nature. In this paper, we study the two-dimensional form of this material using a combination of \emph{ab initio} calculation a…
Phosphorene analogues: isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
Lidia C. Gomes, A. Carvalho
The group-IV monochalcogenides SnS, GeS, SnSe and GeSe form a family within the wider group of semiconductor `phosphorene analogues'. Here, we used first principles calculations to…
Exciton binding energies and luminescence of phosphorene under pressure
L. Seixas, A. S. Rodin, A. Carvalho +1
The optical response of phosphorene can be gradually changed by application of moderate uniaxial compression, as the material undergoes the transition into an indirect gap semicond…
Excitons in anisotropic 2D semiconducting crystals
A. S. Rodin, A. Carvalho, A. H. Castro Neto
The excitonic behavior of anisotropic two-dimensional crystals is investigated using numerical methods. We employ a screened potential arising due to the system polarizability to s…