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    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - 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. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
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

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
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    Oreshonkov, A. S.
    New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32) / A. S. Oreshonkov, E. M. Roginskii, V. V. Atuchin // J. Phys. Chem. Solids. - 2020. - Vol. 137. - Ст. 109219, DOI 10.1016/j.jpcs.2019.109219. - 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). . - ISSN 0022-3697
   Перевод заглавия: Новый кандидат для достижения предела Шокли-Квайссера: ДФТ исследование орторомбического аллотропа кремния Si(oP32)
Кл.слова (ненормированные):
Silicon -- Allotrope -- Shockley–Queisser limit -- DFT -- Phonon
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).

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Держатели документа:
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Laboratory of Spectroscopy of Solid State, Ioffe Institute, St. Petersburg, 194021, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk, 630090, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, 634050, Russian Federation
Research and Development Department, Kemerovo State University, Kemerovom, 650000, Russian Federation

Доп.точки доступа:
Roginskii, E. M.; Atuchin, V. V.; Орешонков, Александр Сергеевич
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