Библиотека института физики им. Л.В. Киренского СО РАН

Главная

Базы данных

Труды сотрудников ИФ СО РАН - результаты поиска

Вид поиска

Каталог книг и брошюр библиотеки ИФ СО РАН

Каталог журналов библиотеки ИФ СО РАН

Труды сотрудников ИФ СО РАН

Область поиска

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>K=Allotrope<.>)

Общее количество найденных документов : 2
Показаны документы с 1 по 2

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Tikhonova L. V., Fedorov A. S.
Заглавие : Ab initio investigation of a new boron nitride allotrope
Коллективы : Russian Foundation for Basic Research [12-02-00640]
Место публикации : Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P.1282-1285. - ISSN 0370-1972, DOI 10.1002/pssb.201350389. - ISSN 1521-3951
Примечания : Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations.
Предметные рубрики: AUGMENTED-WAVE METHOD
MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): boron nitride--computational materials science--density functional theory--elastic properties--superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Roginskii E. M., Atuchin V. V.
Заглавие : New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32)
Место публикации : J. Phys. Chem. Solids. - 2020. - Vol. 137. - Ст.109219. - ISSN 00223697 (ISSN), DOI 10.1016/j.jpcs.2019.109219
Примечания : Cited References: 44. - The authors are grateful for the support from RFBR , according to the research projects 18-03-00750 and 18-32-20011 . The computations were performed using the facilities of the Computational Center of the Research Park of St. Petersburg State University. This study was also supported by the Russian Science Foundation (project 19-42-02003 , in part of conceptualization).
Аннотация: In the present study, the unit cell parameters and atomic coordinates are predicted for the Pbcm orthorhombic structure of Si(oP32) modification. This new allotrope of silicon is mechanically stable and stable with respect to the phonon states. The electronic structure of Si(oP32) is calculated for LDA and HSE06 optimized structures. The band gap value Eg = 1.361 eV predicted for Si(oP32) is extremely close to the Shockley–Queisser limit and it indicates that the Si(oP32) modification is a promising material for efficient solar cells. The frequencies of Raman and Infrared active vibrations is calculated for allotrope Si(oP32).
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие