529 citations · 1.6k across the 11 of their papers we have counts for
11 papers
Structure and gap of low- (GaIn)O alloys
M B Maccioni, F Ricci, V Fiorentini
We study the electronic and local structural properties of pure and In-substituted -GaO using density functional theory (DFT). Our main result is that the structural ene…
Doping-induced dimensional crossover and thermopower burst in Nb-doped SrTiO superlattices
P. Delugas, A. Filippetti, M. J. Verstraete +3
Using advanced ab-initio calculations, we describe the formation and confinement of a two-dimensional electron gas in short-period (4 nm) Nb-doped SrTiO superlattices a…
Stability of Ge-related point defects and complexes in Ge-doped SiO_2
C. M. Carbonaro, V. Fiorentini, F. Bernardini
We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions…
First-principles calculation of the piezoelectric tensor d of III-V nitrides
F. Bernardini, V. Fiorentini
We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN…
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
A. Zoroddu, F. Bernardini, P. Ruggerone +1
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the…
Accurate calculation of polarization-related quantities in semiconductors
F. Bernardini, V. Fiorentini, D. Vanderbilt
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem,…