Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept
The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect) in a monoclinic CuInP₂S₆ crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP₂S₆ is created, through a slight change in the crystal lattice parameters of the CuInP₂S...
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| Дата: | 2015 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2015
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155266 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept / D.M. Bercha, S.A. Bercha, K.E. Glukhov, M. Sznajder // Condensed Matter Physics. — 2015. — Т. 18, № 3. — С. 33705: 1–17. — Бібліогр.: 28 назв. — англ. |
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irk-123456789-1552662019-06-17T01:26:29Z Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept Bercha, D.M. Bercha, S.A. Glukhov, K.E. Sznajder, M. The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect) in a monoclinic CuInP₂S₆ crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP₂S₆ is created, through a slight change in the crystal lattice parameters of the CuInP₂S₆ paraelectric phase. In parallel to the group-theoretical analysis, the DFT-based ab initio band structure calculations of the CuInP₂S₆ protostructure, para-, and ferriphases are performed. Using the elementary energy bands concept, a part of the band structure from the vicinity of the forbidden energy gap, which is created by the d-electron states of copper has been related with a certain Wyckoff position where the Jahn-Teller's centers are localized. A construction procedure of the vibronic potential energy matrix is generalized for the case of crystal using the elementary energy bands concept and the group theoretical method of invariants. The procedure is illustrated by the creation of the adiabatic potentials of the Γ₅-Γ₅ vibronic coupling for the protostructure and paraphase of the CuInP₂S₆ crystal. A structure of the obtained adiabatic potentials is analyzed, followed by conclusions on their transformation under a phase transition and the discussion on the possibility for the spontaneous polarization to arise in this crystal. Аналiзується фазовий перехiд типу порядок-безпорядок в моноклiнному кристалi CuInP₂S₆, спричинений вiбронними взаємодiями (ефект Яна-Телера). З цiєю метою створено модель тригональної протостроктури для CuInP₂S₆ шляхом невеликої змiни параметрiв гратки CuInP₂S₆ в параелектричнiй фазi. Одночасно з теоретикогруповим аналiзом, здiйснюється першопринципний розрахунок на основi методу функцiоналу густини зонної структури CuInP₂S₆ в протоструктурi, пара- i ферофазах. Використовуючи концепцiю елементарних енергетичних зон, встановлено зв’язок частини зонної структури в околi забороненої енергетичної зони, що створюється станами d-електронiв мiдi, з певним положенням Вiкоффа, де локалiзованi ян-телерiвськi центри. Процедура побудови матрицi вiбронної потенцiальної взаємодiї узагальнюється на випадок кристалу, використовуючи концепцiю елементарних енергетичних зон i теоретикогрупового методу iнварiантiв. Процедура iлюструється на прикладi створення адiабатичних потенцiалiв вiбронного зв’язку Γ₅-Γ₅ для протоструктури i парафази кристалу CuInP₂S₆. На основi аналiзу отриманої структури адiабатичних потенцiалiв зроблено висновки щодо їх перетворення при фазовому переходi i обговорено можливiсть виникнення в кристалi спонтанної поляризацiї. 2015 Article Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept / D.M. Bercha, S.A. Bercha, K.E. Glukhov, M. Sznajder // Condensed Matter Physics. — 2015. — Т. 18, № 3. — С. 33705: 1–17. — Бібліогр.: 28 назв. — англ. 1607-324X DOI:10.5488/CMP.18.33705 arXiv:1510.06671 PACS: 73.21.Cd, 33.20.Wr, 71.70.Ej, 71.15.Mb http://dspace.nbuv.gov.ua/handle/123456789/155266 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect) in a monoclinic CuInP₂S₆ crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP₂S₆ is created, through a slight change in the crystal lattice parameters of the CuInP₂S₆ paraelectric phase. In parallel to the group-theoretical analysis, the DFT-based ab initio band structure calculations of the CuInP₂S₆ protostructure, para-, and ferriphases are performed. Using the elementary energy bands concept, a part of the band structure from the vicinity of the forbidden energy gap, which is created by the d-electron states of copper has been related with a certain Wyckoff position where the Jahn-Teller's centers are localized. A construction procedure of the vibronic potential energy matrix is generalized for the case of crystal using the elementary energy bands concept and the group theoretical method of invariants. The procedure is illustrated by the creation of the adiabatic potentials of the Γ₅-Γ₅ vibronic coupling for the protostructure and paraphase of the CuInP₂S₆ crystal. A structure of the obtained adiabatic potentials is analyzed, followed by conclusions on their transformation under a phase transition and the discussion on the possibility for the spontaneous polarization to arise in this crystal. |
| format |
Article |
| author |
Bercha, D.M. Bercha, S.A. Glukhov, K.E. Sznajder, M. |
| spellingShingle |
Bercha, D.M. Bercha, S.A. Glukhov, K.E. Sznajder, M. Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept Condensed Matter Physics |
| author_facet |
Bercha, D.M. Bercha, S.A. Glukhov, K.E. Sznajder, M. |
| author_sort |
Bercha, D.M. |
| title |
Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept |
| title_short |
Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept |
| title_full |
Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept |
| title_fullStr |
Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept |
| title_full_unstemmed |
Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept |
| title_sort |
vibronic interaction in crystals with the jahn-teller centers in the elementary energy bands concept |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155266 |
| citation_txt |
Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept / D.M. Bercha, S.A. Bercha, K.E. Glukhov, M. Sznajder // Condensed Matter Physics. — 2015. — Т. 18, № 3. — С. 33705: 1–17. — Бібліогр.: 28 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:46:29Z |
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