Point defects and their effect on dielectric permittivity in strontium titanate ceramics
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The origin of dielectric properties of strontium titanate ceramics is investigated using DFT calculations in periodic system. It was determined that the main factors contributing to the increase in dielectric permittivity are: tetragonal distortion of the normally cubic lattice, and charge imbalance induced displacement of titanium center from its central position. Oxygen vacancies were determined to create significantly larger effects than other types of vacancies, like Ti and SrO. The extent of tetragonal distortion was found to be determined by oxygen vacancy distribution, rather than total concentration: relatively symmetrical distribution of oxygen vacancies resulted in smaller tetragonal distortion of the lattice, and, consequently, smaller increase in dielectric permittivity. Charge imbalance naturally destabilizes the cubic lattice, forcing the Ti-atom out of its central position, resulting in tetragonal lattice with increased dielectric permittivity. The process stabilizes the... strontium titanate lattice, while increasing the c/a ratio. Therefore, the dielectric permittivity of strontium titanate can be increased by changes to the system that increase tetragonal distortion of the lattice and/or introduce additional negative charge.
Кључне речи:
strontium titanate / dielectric properties / point defects / DFT calculations / lattice distortionИзвор:
Science of Sintering, 2021, 53, 3, 285-299Издавач:
- Belgrade : ETRAN
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200175 (Институт техничких наука САНУ, Београд) (RS-MESTD-inst-2020-200175)
DOI: 10.2298/SOS2103285K
ISSN: 0350-820X; 1820-7413
WoS: 000727708300001
Scopus: 2-s2.0-85117312155
Институција/група
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - JOUR AU - Kosanović, Darko AU - Živojinović, Jelena AU - Vujančević, Jelena AU - Peleš, Adriana AU - Blagojević, Vladimir PY - 2021 UR - https://dais.sanu.ac.rs/123456789/12344 AB - The origin of dielectric properties of strontium titanate ceramics is investigated using DFT calculations in periodic system. It was determined that the main factors contributing to the increase in dielectric permittivity are: tetragonal distortion of the normally cubic lattice, and charge imbalance induced displacement of titanium center from its central position. Oxygen vacancies were determined to create significantly larger effects than other types of vacancies, like Ti and SrO. The extent of tetragonal distortion was found to be determined by oxygen vacancy distribution, rather than total concentration: relatively symmetrical distribution of oxygen vacancies resulted in smaller tetragonal distortion of the lattice, and, consequently, smaller increase in dielectric permittivity. Charge imbalance naturally destabilizes the cubic lattice, forcing the Ti-atom out of its central position, resulting in tetragonal lattice with increased dielectric permittivity. The process stabilizes the strontium titanate lattice, while increasing the c/a ratio. Therefore, the dielectric permittivity of strontium titanate can be increased by changes to the system that increase tetragonal distortion of the lattice and/or introduce additional negative charge. PB - Belgrade : ETRAN T2 - Science of Sintering T1 - Point defects and their effect on dielectric permittivity in strontium titanate ceramics SP - 285 EP - 299 VL - 53 IS - 3 DO - 10.2298/SOS2103285K UR - https://hdl.handle.net/21.15107/rcub_dais_12344 ER -
@article{ author = "Kosanović, Darko and Živojinović, Jelena and Vujančević, Jelena and Peleš, Adriana and Blagojević, Vladimir", year = "2021", abstract = "The origin of dielectric properties of strontium titanate ceramics is investigated using DFT calculations in periodic system. It was determined that the main factors contributing to the increase in dielectric permittivity are: tetragonal distortion of the normally cubic lattice, and charge imbalance induced displacement of titanium center from its central position. Oxygen vacancies were determined to create significantly larger effects than other types of vacancies, like Ti and SrO. The extent of tetragonal distortion was found to be determined by oxygen vacancy distribution, rather than total concentration: relatively symmetrical distribution of oxygen vacancies resulted in smaller tetragonal distortion of the lattice, and, consequently, smaller increase in dielectric permittivity. Charge imbalance naturally destabilizes the cubic lattice, forcing the Ti-atom out of its central position, resulting in tetragonal lattice with increased dielectric permittivity. The process stabilizes the strontium titanate lattice, while increasing the c/a ratio. Therefore, the dielectric permittivity of strontium titanate can be increased by changes to the system that increase tetragonal distortion of the lattice and/or introduce additional negative charge.", publisher = "Belgrade : ETRAN", journal = "Science of Sintering", title = "Point defects and their effect on dielectric permittivity in strontium titanate ceramics", pages = "285-299", volume = "53", number = "3", doi = "10.2298/SOS2103285K", url = "https://hdl.handle.net/21.15107/rcub_dais_12344" }
Kosanović, D., Živojinović, J., Vujančević, J., Peleš, A.,& Blagojević, V.. (2021). Point defects and their effect on dielectric permittivity in strontium titanate ceramics. in Science of Sintering Belgrade : ETRAN., 53(3), 285-299. https://doi.org/10.2298/SOS2103285K https://hdl.handle.net/21.15107/rcub_dais_12344
Kosanović D, Živojinović J, Vujančević J, Peleš A, Blagojević V. Point defects and their effect on dielectric permittivity in strontium titanate ceramics. in Science of Sintering. 2021;53(3):285-299. doi:10.2298/SOS2103285K https://hdl.handle.net/21.15107/rcub_dais_12344 .
Kosanović, Darko, Živojinović, Jelena, Vujančević, Jelena, Peleš, Adriana, Blagojević, Vladimir, "Point defects and their effect on dielectric permittivity in strontium titanate ceramics" in Science of Sintering, 53, no. 3 (2021):285-299, https://doi.org/10.2298/SOS2103285K ., https://hdl.handle.net/21.15107/rcub_dais_12344 .