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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Autores principales: Bastidas Briceño, Ruby Carolina, Fernández, Victoria Inés, Alonso, Roberto Emilio
Formato: Articulo
Lenguaje:Inglés
Publicado: 2020
Materias:
Ingeniería
Ciencias Exactas
Física
ab initio calculations
ferroelectrics
heterostructures
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/124904
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-124904
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection 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
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AT fernandezvictoriaines firstprinciplesstudyoftheferroelectricpropertiesofsrtao2nsrtio3interfaces
AT alonsorobertoemilio firstprinciplesstudyoftheferroelectricpropertiesofsrtao2nsrtio3interfaces
bdutipo_str Repositorios
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