317 citations · 2.7k across the 50 of their papers we have counts for
4 papers · 1 filter
Prediction of Ferromagnetic Ground State of NaCl-type FeN
Alessio Filippetti, Warren E. Pickett
Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different m…
Competition between Magnetic and Structural Transition in CrN
A. Filippetti, W. E. Pickett, B. M. Klein
CrN is observed to undergo a paramagnetic to antiferromagnetic transition accompanied by a shear distortion from cubic NaCl-type to orthorhombic structure. Our first-principle plan…
Faceting and stress transfer in the missing-row reconstruction of Ir (110)
Alessio Filippetti, Vincenzo Fiorentini
We present ab initio total energy and stress calculations for the unreconstructed and (2x1)-missing-row reconstructed Ir (110) and Rh (110) surfaces. We use a model based on ab ini…
Anomalous relaxations and chemical trends at III-V nitride non-polar surfaces
Alessio Filippetti, Vincenzo Fiorentini, Giancarlo Cappellini +1
Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{…