| dc.creator | Bastidas Briceño, Ruby Carolina | |
| dc.creator | Fernández, Victoria Inés | |
| dc.creator | Alonso, Roberto Emilio | |
| dc.date | 2020-03-23 | |
| dc.date | 2021-09-15T19:17:46Z | |
| dc.date.accessioned | 2023-07-15T03:05:46Z | |
| dc.date.available | 2023-07-15T03:05:46Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/124904 | |
| dc.identifier | issn:1361-648X | |
| dc.identifier | issn:0953-8984 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7464422 | |
| dc.description | First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO₂N/SrTiO₃ heterostructures. Different heterojunctions were analyzed in terms of the termination atoms at the interface plane, and periodic or non-periodic stacking in the perpendicular direction. The calculations show that the SrTaO₂N layer is compressed along the <i>ab</i>-plane, while the SrTiO₃ is elongated, thus favoring the formation of <i>P</i>4<i>mm</i> local environment on both sides of the interface, leading to net macroscopic polarization. The analysis of the local polarization as a function of the distance to the interface, for each individual unit cell was found to depend on the presence of a N or an O atom at the interface, and also on the asymmetric and not uniform c-axis deformation due to the induced strain in the <i>ab</i>-plane. The resulting total polarization in the periodic array was ≈ 0.54 C m⁻², which makes this type of arrangement suitable for microelectronic applications. | |
| dc.description | Facultad de Ingeniería | |
| dc.description | Instituto de Física La Plata | |
| dc.description | Facultad de Ciencias Exactas | |
| dc.format | application/pdf | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0/ | |
| dc.rights | Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) | |
| dc.subject | Ingeniería | |
| dc.subject | Ciencias Exactas | |
| dc.subject | Física | |
| dc.subject | ab initio calculations | |
| dc.subject | ferroelectrics | |
| dc.subject | heterostructures | |
| dc.title | First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces | |
| dc.type | Articulo | |
| dc.type | Articulo | |
