Zobrazeno 1 - 10
of 112
pro vyhledávání: '"A. S. Poplavnoi"'
Autor:
Yu. M. Basalaev, A. S. Poplavnoi
Publikováno v:
Вестник Кемеровского государственного университета, Vol 1, Iss 2-1, Pp 48-52 (2015)
Band spectrum, full and deformational electronic densities, atomic charges of superhard compound BC2N in a chalcopyrite structure have been calculated in terms of first principles density functional theory. A partial composition of the valence band h
Externí odkaz:
https://doaj.org/article/e4f14bd3391043ad80e419c9d20df587
Autor:
A. S. Poplavnoi
Publikováno v:
Вестник Кемеровского государственного университета, Vol 0, Iss 2-1, Pp 177-189 (2014)
The paper reviews the methods of complex crystal structure symmetry description based on representing by a set of Bravaissublattices. If sublattices in the structure are of higher symmetry than that of crystalline one, the composite crystal is of lat
Externí odkaz:
https://doaj.org/article/03568704c942462b88adef5702d090ab
Publikováno v:
Russian Physics Journal. 64:58-66
In the CeO2, ThO2, and NpO2 crystals, the acoustic branches of the phonon spectra correspond predominantly to the vibrations of metal ions, and the optical branches correspond mainly to the vibrations of oxygen ones, due to a significant difference i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b4d5d60ad289048b7fae48466b3be46
https://doi.org/10.1007/s11182-021-02300-x
https://doi.org/10.1007/s11182-021-02300-x
Autor:
A. S. Poplavnoi
Publikováno v:
Russian Physics Journal. 63:2102-2109
The different translational symmetry of the cuprite crystal sublattices is taken into account by unfolding the phonon spectrum from the Brillouin zone of the crystal into the Brillouin zones of the anion and metal. Such a representation of the spectr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::387ab6119ad4ab5bdf0ce8fffa1e1c93
https://doi.org/10.1007/s11182-021-02279-5
https://doi.org/10.1007/s11182-021-02279-5
Publikováno v:
Journal of Structural Chemistry. 61:1512-1520
Low-symmetry structure of lithium imide, space group Ci, is established using the density functional method in the all-electron approach of the LCAO approximation. The obtained unit cell parameters are close to those of the low-temperature phase, spa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca902e3625bd0f1b02b73cf578e98b44
https://doi.org/10.1134/s0022476620100030
https://doi.org/10.1134/s0022476620100030
Publikováno v:
Russian Physics Journal. 61:1978-1984
The paper presents ab initio density functional calculations of the geometry optimization of BeXAs2 (X = Si, Ge, Sn) crystal structure, primitive cells and phonon spectra in the centre of the Brillouin zone. Interpolation of phonon spectra was perfor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05264a07c28cf246483398acf328abc0
https://doi.org/10.1007/s11182-019-01627-w
https://doi.org/10.1007/s11182-019-01627-w
Autor:
A. S. Poplavnoi
Publikováno v:
Russian Physics Journal. 61:1726-1733
The density functional theory is used to calculate vibrational spectra, suggest dependencies of total energies and frequencies on BaF2 and PbF2 crystal lattice constants, and obtain the density of two phonon states in PbF2 crystal weighted by thermal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2894ed69fb289d46406b6672f7b5960
https://doi.org/10.1007/s11182-018-1593-1
https://doi.org/10.1007/s11182-018-1593-1
Publikováno v:
Russian Physics Journal. 61:1695-1701
This paper presents the optimization of the structural parameters of tetragonal and orthorhombic crystals α-LiNH2 and α-NaNH2 and computation of elastic constants and flexibility coefficients using the all-electron implementation of the Gaussian an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9f65db47793bd04e8f509fb514c9a0fe
https://doi.org/10.1007/s11182-018-1589-x
https://doi.org/10.1007/s11182-018-1589-x
Publikováno v:
Journal of Structural Chemistry. 59:1258-1264
The density functional method in the full-electron approximation is used to calculate optimized structural parameters, band spectrum, density of states, electron density maps and to study chemical bonding in the low-temperature phase of lithium imide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b67e2e3b70421d6ca17ee3a488707a7
https://doi.org/10.1134/s0022476618060021
https://doi.org/10.1134/s0022476618060021
Publikováno v:
Journal of Structural Chemistry. 58:1588-1596
Phonon spectra of hypothetic BeMN2 (M = C, Si, Ge, Sn) crystals with a chalcopyrite lattice are calculated by the ab initio density functonal method in the center of the Brillouin zone and interpolated over the whole Brillouin zone using the phenomen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f757e9d1b2dc7eb685ccc6efe6e1787c
https://doi.org/10.1134/s0022476617080169
https://doi.org/10.1134/s0022476617080169