Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments
The Li1/2Sm1/2Cu3Ti4O12 ceramic, which is in the ACu3Ti4O12 class, was investigated by means of both experimental and theoretical approaches. In our experiments, it was made via a solid-state reaction. Our XRD measurements revealed that the crystal structure of this sintered ceramic possesses a body...
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Elsevier
2022-12-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722007008 |
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| author | Jakkree Boonlakhorn Suwit Khongpakdee Marina Mani Prachit Khongrattana Pairot Moontragoon Prasit Thongbai Pornjuk Srepusharawoot |
| author_facet | Jakkree Boonlakhorn Suwit Khongpakdee Marina Mani Prachit Khongrattana Pairot Moontragoon Prasit Thongbai Pornjuk Srepusharawoot |
| author_sort | Jakkree Boonlakhorn |
| collection | DOAJ |
| description | The Li1/2Sm1/2Cu3Ti4O12 ceramic, which is in the ACu3Ti4O12 class, was investigated by means of both experimental and theoretical approaches. In our experiments, it was made via a solid-state reaction. Our XRD measurements revealed that the crystal structure of this sintered ceramic possesses a body-centered cubic system with an Im3 space group. Moreover, CuO and Sm4Ti3O12 impurity phases were observed. At 1 kHz and 20 °C, a high dielectric constant of approximately 3615–3838 and a rather low loss tangent of 0.119–0.185 were achieved for Li1/2Sm1/2Cu3Ti4O12 ceramics. According to our density functional theory calculations, we found that Li and Sm ions preferably occupy Cu and Ca sites, respectively. From our electron density analysis, there is a charge transfer from Li to Sm in this ceramic, although the valence states of Cu and Ti are constant. Cu+ and Ti3+ ions were detected by incorporating an oxygen vacancy into this structure. Based on our results, an internal barrier layer capacitor is a significant contributor to the enormous dielectric characteristics of this ceramic. |
| first_indexed | 2024-04-11T14:52:11Z |
| format | Article |
| id | doaj.art-d5b30add30894ca5aa062d56e652f6e2 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-11T14:52:11Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-d5b30add30894ca5aa062d56e652f6e22022-12-22T04:17:23ZengElsevierResults in Physics2211-37972022-12-0143106086Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experimentsJakkree Boonlakhorn0Suwit Khongpakdee1Marina Mani2Prachit Khongrattana3Pairot Moontragoon4Prasit Thongbai5Pornjuk Srepusharawoot6Department of Basic Science and Mathematics, Faculty of Science, Thaksin University, Songkhla Campus, Songkhla 90000, Thailand; Corresponding authors at: Giant Dielectric and Computational Design Research Group (GD–CDR), Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand (P. Srepusharawoot).Department of Basic Science and Mathematics, Faculty of Science, Thaksin University, Songkhla Campus, Songkhla 90000, ThailandDepartment of Basic Science and Mathematics, Faculty of Science, Thaksin University, Songkhla Campus, Songkhla 90000, ThailandDepartment of Teaching Science and Mathematics, Faculty of Education, Thaksin University, Songkhla 90000, ThailandGiant Dielectric and Computational Design Research Group (GD–CDR), Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand; Institute of Nanomaterials Research and Innovation for Energy (IN–RIE), Khon Kaen University, Khon Kaen 40002, ThailandGiant Dielectric and Computational Design Research Group (GD–CDR), Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand; Institute of Nanomaterials Research and Innovation for Energy (IN–RIE), Khon Kaen University, Khon Kaen 40002, ThailandGiant Dielectric and Computational Design Research Group (GD–CDR), Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand; Institute of Nanomaterials Research and Innovation for Energy (IN–RIE), Khon Kaen University, Khon Kaen 40002, Thailand; Corresponding authors at: Giant Dielectric and Computational Design Research Group (GD–CDR), Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand (P. Srepusharawoot).The Li1/2Sm1/2Cu3Ti4O12 ceramic, which is in the ACu3Ti4O12 class, was investigated by means of both experimental and theoretical approaches. In our experiments, it was made via a solid-state reaction. Our XRD measurements revealed that the crystal structure of this sintered ceramic possesses a body-centered cubic system with an Im3 space group. Moreover, CuO and Sm4Ti3O12 impurity phases were observed. At 1 kHz and 20 °C, a high dielectric constant of approximately 3615–3838 and a rather low loss tangent of 0.119–0.185 were achieved for Li1/2Sm1/2Cu3Ti4O12 ceramics. According to our density functional theory calculations, we found that Li and Sm ions preferably occupy Cu and Ca sites, respectively. From our electron density analysis, there is a charge transfer from Li to Sm in this ceramic, although the valence states of Cu and Ti are constant. Cu+ and Ti3+ ions were detected by incorporating an oxygen vacancy into this structure. Based on our results, an internal barrier layer capacitor is a significant contributor to the enormous dielectric characteristics of this ceramic.http://www.sciencedirect.com/science/article/pii/S2211379722007008Li1/2Sm1/2Cu3Ti4O12Dielectric propertyDielectric permittivityImpedance spectroscopyActivation energy |
| spellingShingle | Jakkree Boonlakhorn Suwit Khongpakdee Marina Mani Prachit Khongrattana Pairot Moontragoon Prasit Thongbai Pornjuk Srepusharawoot Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments Results in Physics Li1/2Sm1/2Cu3Ti4O12 Dielectric property Dielectric permittivity Impedance spectroscopy Activation energy |
| title | Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments |
| title_full | Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments |
| title_fullStr | Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments |
| title_full_unstemmed | Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments |
| title_short | Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments |
| title_sort | colossal dielectric properties of li and sm based perovskite ceramics a combination of first principles calculations and experiments |
| topic | Li1/2Sm1/2Cu3Ti4O12 Dielectric property Dielectric permittivity Impedance spectroscopy Activation energy |
| url | http://www.sciencedirect.com/science/article/pii/S2211379722007008 |
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