Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3
KTaO3 and KNbO3, two typical perovskite ferroelectric crystal materials with identical cubic structure at high temperature, undergoes totally different phase transition path. The underlying mechanism is explored by comparing their phonon anharmonic behavior based on first-principle calculation. The...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-12-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379720320313 |
| _version_ | 1818565431352360960 |
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| author | Yangbin Fu Lei Wei Huadi Zhang Xuping Wang Bing Liu Yuanyuan Zhang Xianshun Lv Jixue Zhou Huajian Yu Yanyan Hu Jueru Li |
| author_facet | Yangbin Fu Lei Wei Huadi Zhang Xuping Wang Bing Liu Yuanyuan Zhang Xianshun Lv Jixue Zhou Huajian Yu Yanyan Hu Jueru Li |
| author_sort | Yangbin Fu |
| collection | DOAJ |
| description | KTaO3 and KNbO3, two typical perovskite ferroelectric crystal materials with identical cubic structure at high temperature, undergoes totally different phase transition path. The underlying mechanism is explored by comparing their phonon anharmonic behavior based on first-principle calculation. The results of Grüneisen parameters indicate larger phonon anharmonicity of KNbO3 than that of KTaO3, which leads to structural unstable of KNbO3. Different with previous studies of soft mode theory, apparent phonon anharmonicity of both crystals are stemmed not from the center, but the corner and boundary of the first Brillouin zone. In order to essentially understand the difference in the anharmonic behavior of phonons, the chemical bond strength of these two perovskite materials was analyzed by ELF. The results show that due to the stronger covalent properties of Ta-O bond, it will cause weak phonon anharmonicity, and ultimately lead to high phonon relaxation time and low Grüneisen parameters of KTaO3. The weakly ionic Nb-O bond give rise to the obvious phonon anharmonic behavior and lattice instability of KNbO3, resulting in a series of temperature-dependent phase transitions. |
| first_indexed | 2024-12-14T01:41:16Z |
| format | Article |
| id | doaj.art-9d1273c589214d88a454addbf77c8aec |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-14T01:41:16Z |
| publishDate | 2020-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-9d1273c589214d88a454addbf77c8aec2022-12-21T23:21:44ZengElsevierResults in Physics2211-37972020-12-0119103591Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3Yangbin Fu0Lei Wei1Huadi Zhang2Xuping Wang3Bing Liu4Yuanyuan Zhang5Xianshun Lv6Jixue Zhou7Huajian Yu8Yanyan Hu9Jueru Li10Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Corresponding author at: Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China.Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Shandong Agriculture and Engineering University, Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaAdvanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China; Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, ChinaState Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaKTaO3 and KNbO3, two typical perovskite ferroelectric crystal materials with identical cubic structure at high temperature, undergoes totally different phase transition path. The underlying mechanism is explored by comparing their phonon anharmonic behavior based on first-principle calculation. The results of Grüneisen parameters indicate larger phonon anharmonicity of KNbO3 than that of KTaO3, which leads to structural unstable of KNbO3. Different with previous studies of soft mode theory, apparent phonon anharmonicity of both crystals are stemmed not from the center, but the corner and boundary of the first Brillouin zone. In order to essentially understand the difference in the anharmonic behavior of phonons, the chemical bond strength of these two perovskite materials was analyzed by ELF. The results show that due to the stronger covalent properties of Ta-O bond, it will cause weak phonon anharmonicity, and ultimately lead to high phonon relaxation time and low Grüneisen parameters of KTaO3. The weakly ionic Nb-O bond give rise to the obvious phonon anharmonic behavior and lattice instability of KNbO3, resulting in a series of temperature-dependent phase transitions.http://www.sciencedirect.com/science/article/pii/S2211379720320313Phase transitionPhonon relaxationGrüneisen parameterPhonon anharmonicityELFSoft mode |
| spellingShingle | Yangbin Fu Lei Wei Huadi Zhang Xuping Wang Bing Liu Yuanyuan Zhang Xianshun Lv Jixue Zhou Huajian Yu Yanyan Hu Jueru Li Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3 Results in Physics Phase transition Phonon relaxation Grüneisen parameter Phonon anharmonicity ELF Soft mode |
| title | Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3 |
| title_full | Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3 |
| title_fullStr | Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3 |
| title_full_unstemmed | Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3 |
| title_short | Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3 |
| title_sort | phonon anharmonic investigation on the different structural phase transition processes of cubic knbo3 and ktao3 |
| topic | Phase transition Phonon relaxation Grüneisen parameter Phonon anharmonicity ELF Soft mode |
| url | http://www.sciencedirect.com/science/article/pii/S2211379720320313 |
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