464 citations · 1.8k across the 24 of their papers we have counts for
21 papers · 1 filter
Enhancing catalyst activity of two-dimensional CN through doping for the hydrogen evolution reaction
Bruno Ipaves, João F. Justo, James M. de Almeida +2
This study investigates the structural, electronic, and catalytic properties of pristine and doped CN nanosheets as potential electrocatalysts for the hydrogen evolution re…
Electrical conductivity of MgSiO3 at high temperatures and pressures: implications for the Earth's mantle
Samuel S. M. Santos, Lucy V. C. Assali, João F. Justo
The electrical conductivity of magnesium silicate MgSiO3 has been studied, using the framework of the first-principles density functional theory and the Boltzmann transport theory,…
Doped 2D diamond: properties and applications
Bruno Ipaves, João F. Justo, Biplab Sanyal +1
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond CX (X = B or N) nanosheets in both AA…
Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries
Bruno Ipaves, João F. Justo, Lucy V. C. Assali
We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-SiAl) as an anode material for alkali metal ion batteries (AMIBs). First, we s…
Functionalized few-layer silicene nanosheets: density functional theory on stability, structural, and electronic properties
Bruno Ipaves, João F. Justo, Lucy V. C. Assali
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group…
Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
B. Ipaves, J. F. Justo, L. V. C. Assali
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resul…
Stability of calcium and magnesium carbonates at lower mantle thermodynamic conditions
Samuel S. M. Santos, Michel L. Marcondes, João F. Justo +1
We present a theoretical investigation, based on ab initio calculations and the quasi-harmonic approximation, on the stability properties of magnesium (MgCO) and calcium (CaCO$…
3d transition metal impurities in diamond: electronic properties and chemical trends
L. V. C. Assali, W. V. M. Machado, J. F. Justo
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities hav…
Stability and plasticity of silicon nanowires: the role of wire perimeter
J. . F. Justo, R. D. Menezes, L. V. C. Assali
We investigated the properties of stability and plasticity of silicon nanowires using molecular dynamics simulations. We considered nanowires with <100>, <110> and <112> growth dir…
Anomalous compressibility of ferropericlase throughout the iron spin crossover
R. M. Wentzcovitch, J. F. Justo, Z. Wu +3
The thermoelastic properties of ferropericlase Mg1-xFexO (x = 0.1875) throughout the iron high-to-low spin crossover have been investigated by first principles at Earth's lower man…
Lanthanide impurities in wide bandgap semiconductors: a possible roadmap for spintronic devices
G. Caroena, W. V. M. Machado, J. F. Justo +1
The electronic properties of lanthanide (from Eu to Tm) impurities in wurtzite gallium nitride and zinc oxide were investigated by first principles calculations, using an all elect…
Spin states of iron impurities in magnesium oxide under pressure: A possible intermediate state
R. Larico, L. V. C. Assali, J. F. Justo
Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we performed a first-pri…
Electronic properties and hyperfine fields of nickel-related complexes in diamond
R. Larico, J. F. Justo, W. V. M. Machado +1
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and inte…
Functionalized adamantane: fundamental building blocks for nanostructure self-assembly
Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado +1
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boro…
Group-IV graphene- and graphane-like nanosheets
Joelson Cott Garcia, Denille B. de Lima, Lucy V. C. Assali +1
We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configuratio…
Crystal engineering using functionalized adamantane
Joelson Cott Garcia, L. V. C. Assali, W. V. M. Machado +1
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several mole…
The structural and electronic properties of tin oxide nanowires: an {\it ab initio} investigation
Joelson Cott Garcia, Lucy Vitoria Credidio Assali, Joao Francisco Justo Filho
We performed an {\it ab initio} investigation on the properties of rutile tin oxide (SnO) nanowires. We computed the wire properties determining the equilibrium geometries, b…
Quasiharmonic elastic constants corrected for deviatoric thermal stresses
Pierre Carrier, João F. Justo, Renata M. Wentzcovitch
The quasiharmonic approximation (QHA), in its simplest form also called the statically constrained (SC) QHA, has been shown to be a straightforward method to compute thermoelastic…
Finite temperature molecular dynamics study of unstable stacking fault free energies in silicon
M. de Koning, A. Antonelli, Martin Z. Bazant +2
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently deve…
Interatomic Potential for Silicon Defects and Disordered Phases
Joao F. Justo, Martin Z. Bazant, Efthimios Kaxiras +2
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. T…
Environment Dependent Interatomic Potential for Bulk Silicon
Martin Z. Bazant, Efthimios Kaxiras, J. F. Justo
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of…