Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

• Видавець: Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України
• Дата: 2010
• Автор: Shirai, K.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України 2010
• Назва видання: Сверхтвердые материалы
• Теми: Получение, структура, свойства
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/63475
• Цитувати: 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.

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.