Figure 1

(Color online) Schematic representation of the ${\text{SiO}}_2/\text{Si}$ interface. Analysis is realized in slabs where thickness is defined with mass centers of silicon layers (001).Reuse & Permissions

Figure 2

(Color online) The atomic system is recalled in (a) as a guide for the eyes. The coordinations of Si atoms and O atoms are plotted as a function of $z$, in (b) and (c), respectively. The distributions of the OSiO and SiOSi angles calculated in the oxide are shown in (d).Reuse & Permissions

Figure 3

(Color online) PBC system: (a) atomic configuration quenched to 0 K after thermal equilibration at 1200 K, (b) corresponding profile of the stress components ${\sigma }_{xx}$, ${\sigma }_{yy}$, ${\sigma }_{zz}$, and $-\frac{1}{3}Tr\left(\sigma \right)$ in the whole system, and (c) in the rectangular region close to the ${\text{SiO}}_2/\text{Si}$ interface shown in (a).Reuse & Permissions

Figure 4

(Color online) NPBC system: (a) atomic configuration quenched to 0 K after thermal equilibration at 1200 K and (b) corresponding profile of the stress components ${\sigma }_{xx}$, ${\sigma }_{yy}$, ${\sigma }_{zz}$, and $-Tr\left(\sigma \right)$.Reuse & Permissions

Figure 5

(Color online) Comparison of the stress component profiles with and without applying PBC. The horizontal line corresponds to the position of the lower oxygen in the oxide.Reuse & Permissions

Figure 6

(Color online) Schematic representation of the strain field at the ${\text{SiO}}_2/\text{Si}$ interface for (a) a system with periodic boundary conditions PBC and (b) a system without PBC. The dependence between the vacancy formation energies and the local deformation for the PBC system is shown in (c) and for the NPBC in (d). The dependence between the energy formation for extended dumbbells is shown in (e) for the PBC system and in (f) for the NPBC one. In the case of the NPBC system, the black circular dots correspond to sites belonging to the region of the layer delimited by a square in (b) and the red square dots to those outside. The green solid lines in (c) and (d) represent the dependence of the vacancy formation energy in the case of an isotropical biaxial strain. The red solid and blue dotted lines in (e) and (f) correspond, respectively, to the formation energies of the $⟨110⟩$ extended dumbbell oriented along the (110) and (101) planes. They are all taken from Fig. 6(a) of Ref. 11.Reuse & Permissions