First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces
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 in...
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Formato: | Articulo |
Lenguaje: | Inglés |
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2020
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Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/124904 |
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I19-R120-10915-124904 |
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Universidad Nacional de La Plata |
institution_str |
I-19 |
repository_str |
R-120 |
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SEDICI (UNLP) |
language |
Inglés |
topic |
Ingeniería Ciencias Exactas Física ab initio calculations ferroelectrics heterostructures |
spellingShingle |
Ingeniería Ciencias Exactas Física ab initio calculations ferroelectrics heterostructures Bastidas Briceño, Ruby Carolina Fernández, Victoria Inés Alonso, Roberto Emilio First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces |
topic_facet |
Ingeniería Ciencias Exactas Física ab initio calculations ferroelectrics heterostructures |
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. |
format |
Articulo Articulo |
author |
Bastidas Briceño, Ruby Carolina Fernández, Victoria Inés Alonso, Roberto Emilio |
author_facet |
Bastidas Briceño, Ruby Carolina Fernández, Victoria Inés Alonso, Roberto Emilio |
author_sort |
Bastidas Briceño, Ruby Carolina |
title |
First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces |
title_short |
First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces |
title_full |
First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces |
title_fullStr |
First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces |
title_full_unstemmed |
First-principles study of the ferroelectric properties of SrTaO₂N/SrTiO₃ interfaces |
title_sort |
first-principles study of the ferroelectric properties of srtao₂n/srtio₃ interfaces |
publishDate |
2020 |
url |
http://sedici.unlp.edu.ar/handle/10915/124904 |
work_keys_str_mv |
AT bastidasbricenorubycarolina firstprinciplesstudyoftheferroelectricpropertiesofsrtao2nsrtio3interfaces AT fernandezvictoriaines firstprinciplesstudyoftheferroelectricpropertiesofsrtao2nsrtio3interfaces AT alonsorobertoemilio firstprinciplesstudyoftheferroelectricpropertiesofsrtao2nsrtio3interfaces |
bdutipo_str |
Repositorios |
_version_ |
1764820451280814080 |