3 papers
cond-mat.mtrl-sci2024
Probing crystal structure at the atomic level: Insights from PAC spectroscopy and ab-initio studies
P. Rocha-Rodrigues, I. P. Miranda, S. S. M. Santos +8
Perturbed angular correlation spectroscopy combined with electronic structure calculations is used to unravel the structural phase transition path from the low-temperat…
cond-mat.mtrl-sci2024
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,…
cond-mat.mtrl-sci2018
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$…