Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics
The ferroelectric phase transition of the perovskite barium titanate as well as its technical importance regarding the switching of respective polar properties is well known and has been thoroughly studied, both experimentally and on theoretical grounds. While details about the phase diagram as well...
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MDPI AG
2024-02-01
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| Online Access: | https://www.mdpi.com/1996-1944/17/5/1023 |
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| author | Christian Ludt Dirk C. Meyer Matthias Zschornak |
| author_facet | Christian Ludt Dirk C. Meyer Matthias Zschornak |
| author_sort | Christian Ludt |
| collection | DOAJ |
| description | The ferroelectric phase transition of the perovskite barium titanate as well as its technical importance regarding the switching of respective polar properties is well known and has been thoroughly studied, both experimentally and on theoretical grounds. While details about the phase diagram as well as transition temperatures are experimentally well known, the theoretical approaches still face difficulties in contributing a detailed description of these phase transitions. Within this work, a new methodological approach is introduced to revisit the ferroelectric phase transition with first-principles methods. With the chosen ab initio molecular dynamics (AIMD) method in combination with the applied NpT ensemble, we are able to join the accuracy of density functional theory (DFT) with ambient conditions, realized using a thermostat and barostat in an MD simulation. The derived phase diagram confirms recent corrections in the theoretical models and reproduces the phase boundary pressure dependence of <i>T</i><sub>C</sub>. In conclusion of the statistical atomistic dynamics, the nature of the transition can be described in a more detailed way. In addition, this work paves the way towards locally patterned piezoelectrica by means of acoustic standing waves as well as piezoelectrically induced acoustic resonators. |
| first_indexed | 2024-04-25T00:26:14Z |
| format | Article |
| id | doaj.art-ff4a7a8dadf54da19cfcf57e1db3f0f3 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-04-25T00:26:14Z |
| publishDate | 2024-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-ff4a7a8dadf54da19cfcf57e1db3f0f32024-03-12T16:48:58ZengMDPI AGMaterials1996-19442024-02-01175102310.3390/ma17051023Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular DynamicsChristian Ludt0Dirk C. Meyer1Matthias Zschornak2Institute of Experimental Physics, Technische Universität Bergakademie Freiberg, 09599 Freiberg, GermanyInstitute of Experimental Physics, Technische Universität Bergakademie Freiberg, 09599 Freiberg, GermanyInstitute of Experimental Physics, Technische Universität Bergakademie Freiberg, 09599 Freiberg, GermanyThe ferroelectric phase transition of the perovskite barium titanate as well as its technical importance regarding the switching of respective polar properties is well known and has been thoroughly studied, both experimentally and on theoretical grounds. While details about the phase diagram as well as transition temperatures are experimentally well known, the theoretical approaches still face difficulties in contributing a detailed description of these phase transitions. Within this work, a new methodological approach is introduced to revisit the ferroelectric phase transition with first-principles methods. With the chosen ab initio molecular dynamics (AIMD) method in combination with the applied NpT ensemble, we are able to join the accuracy of density functional theory (DFT) with ambient conditions, realized using a thermostat and barostat in an MD simulation. The derived phase diagram confirms recent corrections in the theoretical models and reproduces the phase boundary pressure dependence of <i>T</i><sub>C</sub>. In conclusion of the statistical atomistic dynamics, the nature of the transition can be described in a more detailed way. In addition, this work paves the way towards locally patterned piezoelectrica by means of acoustic standing waves as well as piezoelectrically induced acoustic resonators.https://www.mdpi.com/1996-1944/17/5/1023ferroelectric phase transitionbarium titanateab initio molecular dynamics |
| spellingShingle | Christian Ludt Dirk C. Meyer Matthias Zschornak Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics Materials ferroelectric phase transition barium titanate ab initio molecular dynamics |
| title | Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics |
| title_full | Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics |
| title_fullStr | Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics |
| title_full_unstemmed | Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics |
| title_short | Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics |
| title_sort | ferroelectric phase transition in barium titanate revisited with ab initio molecular dynamics |
| topic | ferroelectric phase transition barium titanate ab initio molecular dynamics |
| url | https://www.mdpi.com/1996-1944/17/5/1023 |
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