0000000000599923
AUTHOR
Fabien Pascale
showing 5 related works from this author
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
2019
The vibrational features of eight interstitial nitrogen related defects in silicon have been investigated at the first principles quantum mechanical level by using a periodic supercell approach, a hybrid functionals, an all electron Gaussian type basis set and the Crystal code. The list includes defects that will be indicated as Ni (one N atom forming a bridge between two Si atoms), Ni-Ns (one interstitial and one substitutional N atom linked to the same Si atom), Ni-Ni (two Ni defects linked to the same couple of silicon atoms) and Ni-Sii-Ni (two Ni defects linked to the same interstitial silicon atom). Four 〈0 0 1〉 split interstitial (dumbbell) defects have also been considered, in which …
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment
2021
FSG acknowledges the CINECA award under the ISCRA initiative (HP10BJO47B) for the availability of high-performance computing resources and support.
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
2021
The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C s case and its combination with a vacancy (C s V and C s SiV) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C s i , with i = 1-3. The simple substitutional case, C s , is the common first member of the three sets. All these defects show important, very characteristic features in th…
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra.
2021
The Infrared (IR) and Raman spectra of various defects in silicon, containing both oxygen atoms (in the interstitial position, Oi) and a vacancy, are computed at the quantum mechanical level by using a periodic supercell approach based on a hybrid functional (B3LYP), an all-electron Gaussian-type basis set, and the Crystal code. The first of these defects is VO: the oxygen atom, twofold coordinated, saturates the unpaired electrons of two of the four carbon atoms on first neighbors of the vacancy. The two remaining unpaired electrons on the first neighbors of the vacancy can combine to give a triplet (Sz = 1) or a singlet (Sz = 0) state; both states are investigated for the neutral form of …
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
2019
RD and FSG acknowledges the CINECA award (HP10CTG8YY) under the ISCRA initiative, for the availability of high performance computing resources and support.