26 citations · 59 across the 5 of their papers we have counts for
4 papers · 1 filter
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…
Pressure-Induced Phase Transformations of Quasi-2D SrHfO
M. C. B. Barbosa, E. Lora da Silva, P. Neenu Lekshmi +5
We present an \textit{ab-initio} study of the quasi-2D layered perovskite SrHfO com\-pound, performed within the framework of the Density Functional Theory and lattice…
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$…
Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
Michel L. Marcondes, Renata M. Wentzcovitch, Lucy V. C. Assali
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore,…