Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study
In recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electric...
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2018/6416057 |
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| author | Daniel Fritsch |
| author_facet | Daniel Fritsch |
| author_sort | Daniel Fritsch |
| collection | DOAJ |
| description | In recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electrical and mechanical properties that make it an interesting material for technological applications. The high-temperature simple cubic perovskite structure undergoes a series of structural phase transitions with decreasing temperature. However, particularly the phases at room temperature and below are not yet fully characterised and understood. Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings. |
| format | Article |
| id | doaj-art-091a12107b9546dd8f6266a4173ce12f |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-091a12107b9546dd8f6266a4173ce12f2025-02-03T05:46:30ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422018-01-01201810.1155/2018/64160576416057Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory StudyDaniel Fritsch0Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UKIn recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electrical and mechanical properties that make it an interesting material for technological applications. The high-temperature simple cubic perovskite structure undergoes a series of structural phase transitions with decreasing temperature. However, particularly the phases at room temperature and below are not yet fully characterised and understood. Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings.http://dx.doi.org/10.1155/2018/6416057 |
| spellingShingle | Daniel Fritsch Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study Advances in Materials Science and Engineering |
| title | Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study |
| title_full | Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study |
| title_fullStr | Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study |
| title_full_unstemmed | Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study |
| title_short | Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study |
| title_sort | electronic and optical properties of sodium niobate a density functional theory study |
| url | http://dx.doi.org/10.1155/2018/6416057 |
| work_keys_str_mv | AT danielfritsch electronicandopticalpropertiesofsodiumniobateadensityfunctionaltheorystudy |