Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations)
First principle calculations of the effect of hydrostatic pressure on the structural and electronic parameters of TGS crystals have been carried out within the framework of density functional theory using the CASTEP code. The volume dependence of total electronic energy E(V) of the crystal unit cell...
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| Дата: | 2007 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2007
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/117915 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) / B. Andriyevsky, W. Ciepluch-Trojanek, A. Patryn // Condensed Matter Physics. — 2007. — Т. 10, № 1(49). — С. 33-38. — Бібліогр.: 13 назв. — англ. |
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irk-123456789-1179152017-05-28T03:04:02Z Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) Andriyevsky, B. Ciepluch-Trojanek, W. Patryn, A. First principle calculations of the effect of hydrostatic pressure on the structural and electronic parameters of TGS crystals have been carried out within the framework of density functional theory using the CASTEP code. The volume dependence of total electronic energy E(V) of the crystal unit cell satisfies the third-order Birch-Murnaghan isothermal equation of state. For the pressure range of −5 . . . 5 GPa, the bulk modulus was found to be equal to K = 45±5 GPa. The relative pressure changes of the unit cell parameters were found to be linear in the range of −5 . . . 5 GPa. Crossing of the pressure dependencies of enthalpy corresponding to the ferroelectric and non-ferroelectric phases at P = 7.7 GPa testifies to the probable pressure induced phase transition in TGS crystal. Проведенi розрахунки з перших принципiв впливу гiдростатичного тиску на структурнi i електроннi параметри кристалiв ТГС. Розрахунки виконанi в межах теорiї функцiоналу густини з використанням програми CASTEP. Об’ємна залежнiсть повної електронної енергiї E(V ) елементарної комірки кристалу описується iзотермiчним рiвнянням стану Бiрча-Мурнагана третього порядку. Об’ємний модуль стиску кристалу, визначений в областi тискiв −5 . . . 5 ГПа, становить K = 45±5 ГПа. Виявлено, що вiдноснi баричнi змiни параметрiв елементарної комiрки кристалу є лiнiйними в областi −5 . . . 5 ГПа. Перетин кривих баричних залежностей ентальпiї, що вiдповiдають сегнетоелектричнiй I несегнетоелектричнiй фазам, при тиску P = 7.7 ГПа свiдчить про можливий стимульований тиском фазовий перехiд у кристалi ТГС. 2007 Article Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) / B. Andriyevsky, W. Ciepluch-Trojanek, A. Patryn // Condensed Matter Physics. — 2007. — Т. 10, № 1(49). — С. 33-38. — Бібліогр.: 13 назв. — англ. 1607-324X PACS: 71.15.Nc, 77.80.Bh, 77.84.Fa DOI:10.5488/CMP.10.1.33 http://dspace.nbuv.gov.ua/handle/123456789/117915 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 |
First principle calculations of the effect of hydrostatic pressure on the structural and electronic parameters of TGS crystals have been carried out within the framework of density functional theory using the CASTEP code. The volume dependence of total electronic energy E(V) of the crystal unit cell satisfies the third-order Birch-Murnaghan isothermal equation of state. For the pressure range of −5 . . . 5 GPa, the bulk modulus was found to be equal to K = 45±5 GPa. The relative pressure changes of the unit cell parameters were found to be linear in the range of −5 . . . 5 GPa. Crossing of the pressure dependencies of enthalpy corresponding to the ferroelectric and non-ferroelectric phases at P = 7.7 GPa testifies to the probable pressure induced phase transition in TGS crystal. |
| format |
Article |
| author |
Andriyevsky, B. Ciepluch-Trojanek, W. Patryn, A. |
| spellingShingle |
Andriyevsky, B. Ciepluch-Trojanek, W. Patryn, A. Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) Condensed Matter Physics |
| author_facet |
Andriyevsky, B. Ciepluch-Trojanek, W. Patryn, A. |
| author_sort |
Andriyevsky, B. |
| title |
Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) |
| title_short |
Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) |
| title_full |
Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) |
| title_fullStr |
Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) |
| title_full_unstemmed |
Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) |
| title_sort |
effect of hydrostatic pressure on structural and electronic properties of tgs crystals (first-principle calculations) |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2007 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/117915 |
| citation_txt |
Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations) / B. Andriyevsky, W. Ciepluch-Trojanek, A. Patryn // Condensed Matter Physics. — 2007. — Т. 10, № 1(49). — С. 33-38. — Бібліогр.: 13 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-10-18T20:30:54Z |
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2023-10-18T20:30:54Z |
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