Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)
This article attempts to provide a consistent description for the unique characters of boron and boron-rich solids from the electronic-structure calculations. Recent developments of the first-principles calculation provide significant contributions to our understanding of the unusual properties of t...
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| Published in: | Сверхтвердые материалы |
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| Date: | 2010 |
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| Format: | Article |
| Language: | English |
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Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України
2010
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/63475 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) / K. Shirai // Сверхтвердые материалы. — 2010. — № 3. — С. 82-108. — Бібліогр.: 171 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862736194331213824 |
|---|---|
| author | Shirai, K. |
| author_facet | Shirai, K. |
| citation_txt | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) / K. Shirai // Сверхтвердые материалы. — 2010. — № 3. — С. 82-108. — Бібліогр.: 171 назв. — англ. |
| collection | DSpace DC |
| container_title | Сверхтвердые материалы |
| description | This article attempts to provide a consistent description for the unique characters of boron and boron-rich solids from the electronic-structure calculations. Recent developments of the first-principles calculation provide significant contributions to our understanding of the unusual properties of this class of materials. In particular, a combination of high-pressure experiment is successful in providing convincing evidence for our understanding, while it gives rise to unforeseen developments, such as discovery of superconductivity. Throughout analyses of many properties of boron solids, care is repeated for the effects of special arrangement of atoms and atom relaxation for those of complicated structures, which otherwise would mislead our intuitive interpretations. Special emphasize is placed on the phase stability and phase transitions at high pressure, because of recent successive discoveries of novel hard materials, such as γ-orthorhombic boron and diamond-like BC₅ compound. The first part of this review describes the ground state of boron and boron-rich crystals. The energy gap, native defects, and phonon properties are discussed.
Дана стаття є спробою дати несуперечливий опис унікальних властивостей бору й багатих бором твердих тіл, виходячи з розрахунків електронної структури. У першій частині цього огляду описано основний стан бору й збагачених бором кристалів. Обговорено ширину забороненої зони, власні дефекти й властивості фононів.
Данная статья является попыткой дать непротиворечивое описание уникальных свойств бора и богатых бором твердых тел, исходя из расчетов электронной структуры. В первой части этого обзора описывается основное состояние бора и обогащенных бором кристаллов. Обсуждаются ширина запрещённой зоны, собственные дефекты, и свойства фононов.
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| first_indexed | 2025-12-07T19:52:57Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-63475 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0203-3119 |
| language | English |
| last_indexed | 2025-12-07T19:52:57Z |
| publishDate | 2010 |
| publisher | Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України |
| record_format | dspace |
| spelling | Shirai, K. 2014-06-02T06:46:29Z 2014-06-02T06:46:29Z 2010 Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) / K. Shirai // Сверхтвердые материалы. — 2010. — № 3. — С. 82-108. — Бібліогр.: 171 назв. — англ. 0203-3119 https://nasplib.isofts.kiev.ua/handle/123456789/63475 544.225:546.27 This article attempts to provide a consistent description for the unique characters of boron and boron-rich solids from the electronic-structure calculations. Recent developments of the first-principles calculation provide significant contributions to our understanding of the unusual properties of this class of materials. In particular, a combination of high-pressure experiment is successful in providing convincing evidence for our understanding, while it gives rise to unforeseen developments, such as discovery of superconductivity. Throughout analyses of many properties of boron solids, care is repeated for the effects of special arrangement of atoms and atom relaxation for those of complicated structures, which otherwise would mislead our intuitive interpretations. Special emphasize is placed on the phase stability and phase transitions at high pressure, because of recent successive discoveries of novel hard materials, such as γ-orthorhombic boron and diamond-like BC₅ compound. The first part of this review describes the ground state of boron and boron-rich crystals. The energy gap, native defects, and phonon properties are discussed. Дана стаття є спробою дати несуперечливий опис унікальних властивостей бору й багатих бором твердих тіл, виходячи з розрахунків електронної структури. У першій частині цього огляду описано основний стан бору й збагачених бором кристалів. Обговорено ширину забороненої зони, власні дефекти й властивості фононів. Данная статья является попыткой дать непротиворечивое описание уникальных свойств бора и богатых бором твердых тел, исходя из расчетов электронной структуры. В первой части этого обзора описывается основное состояние бора и обогащенных бором кристаллов. Обсуждаются ширина запрещённой зоны, собственные дефекты, и свойства фононов. en Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України Сверхтвердые материалы Получение, структура, свойства Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) Article published earlier |
| spellingShingle | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) Shirai, K. Получение, структура, свойства |
| title | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) |
| title_full | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) |
| title_fullStr | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) |
| title_full_unstemmed | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) |
| title_short | Electronic structures and mechanical properties of boron and boron-rich crystals (Part I) |
| title_sort | electronic structures and mechanical properties of boron and boron-rich crystals (part i) |
| topic | Получение, структура, свойства |
| topic_facet | Получение, структура, свойства |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/63475 |
| work_keys_str_mv | AT shiraik electronicstructuresandmechanicalpropertiesofboronandboronrichcrystalsparti |