Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments

Jakkree Boonlakhorn; Suwit Khongpakdee; Marina Mani; Prachit Khongrattana; Pairot Moontragoon; Prasit Thongbai; Pornjuk Srepusharawoot

Results in Physics (Dec 2022)

Colossal dielectric properties of Li- and Sm- based perovskite ceramics: A combination of first-principles calculations and experiments

Jakkree Boonlakhorn,
Suwit Khongpakdee,
Marina Mani,
Prachit Khongrattana,
Pairot Moontragoon,
Prasit Thongbai,
Pornjuk Srepusharawoot

Affiliations

Jakkree Boonlakhorn: Department 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).
Suwit Khongpakdee: Department of Basic Science and Mathematics, Faculty of Science, Thaksin University, Songkhla Campus, Songkhla 90000, Thailand
Marina Mani: Department of Basic Science and Mathematics, Faculty of Science, Thaksin University, Songkhla Campus, Songkhla 90000, Thailand
Prachit Khongrattana: Department of Teaching Science and Mathematics, Faculty of Education, Thaksin University, Songkhla 90000, Thailand
Pairot Moontragoon: Giant 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
Prasit Thongbai: Giant 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
Pornjuk Srepusharawoot: Giant 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).

Journal volume & issue: Vol. 43
p. 106086

Abstract

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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.

Published in Results in Physics

ISSN: 2211-3797 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics
Website: http://www.journals.elsevier.com/results-in-physics/

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