H 99 Ivanovskii, A. L. The electronic structure of the new cubic carbaboride NaB5C as compared to CaB6 and 'B4C2' by the full-potential LMTO method [Text] / A. L. Ivanovskii, S. V. Okatov // Mendeleev Communications. - 2001. - N 1. - P8-10. - Bibliogr.: p. 10 (15 ref.) . - ISSN 0959-9436 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ЭЛЕКТРОННАЯ СТРУКТУРА -- СТРУКТУРА ЭЛЕКТРОННАЯ -- КАРБАБОРИДЫ КУБИЧЕСКИЕ -- КУБИЧЕСКИЕ КАРБАБОРИДЫ -- ГЕКСАБОРИДЫ МЕТАЛЛОВ -- ЛМТО МЕТОД -- МЕТОД ЛМТО -- ЭЛЕКТРОННЫЕ СВОЙСТВА -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- ХИМИЧЕСКИЕ СВЯЗИ -- СВЯЗИ ХИМИЧЕСКИЕ -- ЭЛЕКТРОННЫЕ СПЕКТРЫ -- СПЕКТРЫ ЭЛЕКТРОННЫЕ -- ФИЗИКО-ХИМИЧЕСКИЕ СВОЙСТВА -- СВОЙСТВА ФИЗИКО-ХИМИЧЕСКИЕ -- ИЗОСТРУКТУРНЫЕ ФАЗЫ -- ФАЗЫ ИЗОСТРУКТУРНЫЕ -- ИЗОЭЛЕКТРОННЫЕ ФАЗЫ -- ФАЗЫ ИЗОЭЛЕКТРОННЫЕ Аннотация: The full-potential LMTO (EP LMTO) method was used for the first time to examine the electronic properties and chemical bonding of the new carbaboride NaB5C in comparison with isostructural and isoelectronic hexaboride CaB6 and 'B4C2' |
O-39 Okatov, S. V. Electronic properties and atom ordering effects in solid solutions AlN1-xOx and AlxSi1-xN [] / S. V. Okatov, A. L. Ivanovskii, G. P. Shveikin // Physics and chemistry of novel materials: 4th Bilateral Russian-German Symposium (Febr. 24-March 1, 1999): Progr. and abstr. - 1999. - С. 2.24 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СВОЙСТВА ЭЛЕКТРОННЫЕ -- ЭЛЕКТРОННЫЕ СВОЙСТВА -- РАСТВОРЫ ТВЕРДЫЕ -- ТВЕРДЫЕ РАСТВОРЫ -- Al -- АЛЮМИНИЙ -- Si -- КРЕМНИЙ -- МЕТОД ХЮККЕЛЯ -- ХЮККЕЛЯ МЕТОД -- СВЯЗИ МЕЖАТОМНЫЕ -- МЕЖАТОМНЫЕ СВЯЗИ |
S 89 Structure and electronic properties of new rutile-like rhenium(IV) dioxide ReO2 [Текст] / A. L. Ivanovskii, T. I. Chupakhina, V. G. Zubkov, A. P. Tyutyunnik, V. N. Krasilnikov, G. V. Bazuev, S. V. Okatov, A. I. Lichtenstein // Physics Letters A. - 2005. - Vol. 348, № 1-2. - С. 66-70 Рубрики: ХИМИЧЕСКИЕ НАУКИ |
I-98 Ivanovskii, A. L. Effect of Vacancies on the Electronic Structure and Bonding of Zirconium Nitride / A. L. Ivanovskii, N. I. Medvedeva, S. V. Okatov // Inorganic Materials. - 2001. - Vol. 37, № 5. - P. 459-465 : il. - Bibliogr. : p.464-465 (29 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СТРУКТУРА ЭЛЕКТРОННАЯ -- НИТРИД ЦИРКОНИЯ Аннотация: The electronic structure and bonding configuration of cubic (B1 type) Zr- and N-deficient zirconium nitride phases were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation for a supercell containing eight atoms. Interatomic interactions were analyzed in terms of the crystalline orbital overlap population calculated by the semiempirical tight-binding method. The results are compared with earlier calculations and available experimental data on the electronic structure of nonstoichiometric ZrN Полный текст |
I-98 Ivanovskii, A. L. Effect of Al, Si, B, and C Impurities on the Electronic Structure and Bonding of Zirconium Nitride / A. L. Ivanovskii, N. I. Medvedeva, S. V. Okatov // Inorganic Materials. - 2001. - Vol. 37, № 6. - P. 595-602 : il. - Bibliogr. : p. 602 (12 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НИТРИД ЦИРКОНИЯ -- АЛЮМИНИЙ -- КРЕМНИЙ -- КАРБИДЫ ПЕРЕХОДНЫХ МЕТАЛЛОВ Аннотация: The electronic structure and bonding configuration of cubic (B1 type) ZrN-based substitutional solid solutions containing Al, Si, B, or C atoms on the Zr and/or N sites were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation. The total and partial densities of states, cohesion energy of the solid solutions, and charge states of the constituent atoms were evaluated. Interatomic interactions were analyzed using the semiempirical tight-binding method. The results were used to discuss the possible mechanisms of formation of ternary ZrN-based solid solutions and compare their chemical stability Полный текст |
I-98 Ivanovskii, A. L. Chemical binding and electronic structure of fluorite-like zirconium oxynitrides / A. L. Ivanovskii, V. M. Zainullina, S. V. Okatov // Journal of Structural Chemistry. - 2000. - Vol. 41, № 4. - P553-559 : il. - Bibliogr. : p. 559 (27 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ОКСИНИТРИДЫ ЦИРКОНИЯ -- ФЛЮОРИТОПОДОБНАЯ СТРУКТУРА Аннотация: The electronic energy structures of fluorite-like (F) zirconium dioxynitrides F-ZrO2-xNy in Zr-O-N systems were studied by the linear muffin-tin orbital--tight binding (LMTO-TB) ab initio band structure method. The electronic structures of defects (nitrogen atoms and anion vacancies) and their effect on the band structure of F-ZrO2 are discussed; defect clustering and probable reasons for structural ordering in the F-ZrO2-xNy phases are analyzed. Interatomic interaction indices are estimated in terms of Hiickel's semi-empirical band structure method. The cubic structure of zirconium dioxynitrides is stabilized by the formation of new bonding hybrid Zrd-Np states; the role of anion vacancies reduces to providing the optimal population of these states \\\\expert2\\NBO\\Journal of Structural Chemistry\\2000, V. 41, N 4, p.553-559.pdf |