najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-896Research ArticleСтатьиIn Memoriam: Alexander Ivanovskii, innovative researcher and science manager in computational materials science of advanced inorganic materialsBannikovV. V.

Ekaterinburg

DenisovaT. A.

Ekaterinburg

EnyashinA. N.

Ekaterinburg

MedvedevaN. I.

Ekaterinburg

SheinI. R.

Ekaterinburg

SuetinD. V.

Ekaterinburg

ZhukovV. P.

Ekaterinburg

KuznetsovM. V.

Ekaterinburg

kuznetsov@ihim.uran.ruInstitute of Solid State Chemistry UB RASRussian Federation20141508202554457466Copyright © Bannikov V.V., Denisova T.A., Enyashin A.N., Medvedeva N.I., Shein I.R., Suetin D.V., Zhukov V.P., Kuznetsov M.V., 20252025Bannikov V.V., Denisova T.A., Enyashin A.N., Medvedeva N.I., Shein I.R., Suetin D.V., Zhukov V.P., Kuznetsov M.V.Bannikov V.V., Denisova T.A., Enyashin A.N., Medvedeva N.I., Shein I.R., Suetin D.V., Zhukov V.P., Kuznetsov M.V.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/896

The paper is written to pay a tribute to Prof. Alexander Leonidovich Ivanovskii, Head of the Quantum Chemistry and Spectroscopy Laboratory at the Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences (RAS), and is devoted to recalling the most significant landmarks in his scientific career. A broad-minded man of great erudition, A. L. Ivanovskii made invaluable contributions in the field of computational materials science — a new field of research covering computational modeling for properties of existing substances and for compounds yet to be synthesized, including nanostructured materials. Under his leadership, a group of young, talented researchers have grown to become specialists in the electronic structure simulation and computational modeling to predict the properties of solids, which formed a unique school of thought in the field of quantum chemistry and spectroscopy research in the Urals.

Superconductorsnanostructurescarbon allotropesMAX phasesrefractory materialsmagnetic materialscomputational chemistryThe authors thank N. Yu. Pomortseva for their help with materials for publication.ReferencesIvanovskii A.L. Modeling of the nanotubular form of the matter. Russian Chemical Reviews, 67, P. 357– 374 (1998).Ivanovskii A.L. Modeling of the nanotubular form of the matter. Russian Chemical Reviews, 67, P. 357– 374 (1998).Ivanovskii A.L. Fullerenes and related nanoparticles incapsulated within nanotubes: synthesis, properties and modeling of new hybrid nanostructures. Journal of Inorganic Chemistry, 48, P. 1–15 (2003).Ivanovskii A.L. Fullerenes and related nanoparticles incapsulated within nanotubes: synthesis, properties and modeling of new hybrid nanostructures. Journal of Inorganic Chemistry, 48, P. 1–15 (2003).Ivanovskii A.L. Titanium nanocarbides: synthesis and modeling. Theoretical and Experimental Chemistry, 2007, 43, 1-23.Ivanovskii A.L. Titanium nanocarbides: synthesis and modeling. Theoretical and Experimental Chemistry, 2007, 43, 1-23.Ivanovskii A.L. Nanotubular Forms of Matter. Ekaterinburg: ISSC UB RAS, 172 p. (1999). (in Russian)Ivanovskii A.L. Nanotubular Forms of Matter. Ekaterinburg: ISSC UB RAS, 172 p. (1999). (in Russian)Ivanovskii A.L. Non-carbon nanotubes: Synthesis and simulation. Russian Chemical Reviews, 71, P. 175–194 (2002).Ivanovskii A.L. Non-carbon nanotubes: Synthesis and simulation. Russian Chemical Reviews, 71, P. 175–194 (2002).Zakharova G.S., Volkov V.L., Ivanovskaya V.V., Ivanovskii A.L. Nanotubes and related nanostructures of d-metal oxides: Synthesis and computer design. Russian Chemical Reviews, 74, P. 587–618 (2005).Zakharova G.S., Volkov V.L., Ivanovskaya V.V., Ivanovskii A.L. Nanotubes and related nanostructures of d-metal oxides: Synthesis and computer design. Russian Chemical Reviews, 74, P. 587–618 (2005).Zakharova G.S., Volkov V.L., Ivanovskaya V.V., Ivanovskii A.L. Nanotubes and Related Nanostructures of Metal Oxides. Ekaterinburg: ISSC UB RAS, 240 p. (2005). (in Russian)Zakharova G.S., Volkov V.L., Ivanovskaya V.V., Ivanovskii A.L. Nanotubes and Related Nanostructures of Metal Oxides. Ekaterinburg: ISSC UB RAS, 240 p. (2005). (in Russian)Enyashin A.N. Theoretical studies of inorganic fullerenes and fullerene-like particles. Israel Journal of Chemistry, 50, P. 468–483 (2010).Enyashin A.N. Theoretical studies of inorganic fullerenes and fullerene-like particles. Israel Journal of Chemistry, 50, P. 468–483 (2010).Ivanovskii A.L. New layered carbon allotropes and their nanostructures: modeling of atomic structure, chemical bonding and electronic properties. Journal of Inorganic Chemistry, 50, P. 1408–1422 (2005).Ivanovskii A.L. New layered carbon allotropes and their nanostructures: modeling of atomic structure, chemical bonding and electronic properties. Journal of Inorganic Chemistry, 50, P. 1408–1422 (2005).Ivanovskii A.L. Search for superhard carbon: between graphite and diamond. Journal of Superhard Materials, 35, P. 1–14 (2013).Ivanovskii A.L. Search for superhard carbon: between graphite and diamond. Journal of Superhard Materials, 35, P. 1–14 (2013).Pokropivny V.V., Ivanovskii A.L. New nanoforms of carbon and boron nitride. Russian Chemical Reviews, 77, P. 837–873 (2008).Pokropivny V.V., Ivanovskii A.L. New nanoforms of carbon and boron nitride. Russian Chemical Reviews, 77, P. 837–873 (2008).Belenkov E.A., Ivanovskaya V.V., Ivanovskii A.L. Nanodiamonds and Related Carbon Nanomaterials. Ekaterinburg: ISSC UB RAS, 169 p. (2008).(in Russian)Belenkov E.A., Ivanovskaya V.V., Ivanovskii A.L. Nanodiamonds and Related Carbon Nanomaterials. Ekaterinburg: ISSC UB RAS, 169 p. (2008).(in Russian)Ivanovskii A.L. Graphene-based and graphene-like materials. Russian Chemical Reviews, 81, P. 571–605 (2012).Ivanovskii A.L. Graphene-based and graphene-like materials. Russian Chemical Reviews, 81, P. 571–605 (2012).Ivanovskii A.L. Graphynes and graphdyines. Progress in Solid State Chemistry, 41, P. 1–19 (2013).Ivanovskii A.L. Graphynes and graphdyines. Progress in Solid State Chemistry, 41, P. 1–19 (2013).Ivanovskii A.L., Enyashin A.N. Graphene-like transition-metal nanocarbides and nanonitrides. Russian Chemical Reviews, 82, P. 735–746 (2013).Ivanovskii A.L., Enyashin A.N. Graphene-like transition-metal nanocarbides and nanonitrides. Russian Chemical Reviews, 82, P. 735–746 (2013).Gubanov V.A., Ivanovskii A.L., Zhukov V.P. Electronic structure of refractory carbides and nitrides. Cambridge, University Press, 250 p. (1995).Gubanov V.A., Ivanovskii A.L., Zhukov V.P. Electronic structure of refractory carbides and nitrides. Cambridge, University Press, 250 p. (1995).Ivanovskii A.L. Gubanov V.A., Kurmaev E.Z., Shveikin G.P. Electronic structure and the chemical bond in non-stoichimetric refractory compounds of transition metals in sub-groups IVA and Va. Russian Chemical Reviews, 52, P. 395–412 (1983).Ivanovskii A.L. Gubanov V.A., Kurmaev E.Z., Shveikin G.P. Electronic structure and the chemical bond in non-stoichimetric refractory compounds of transition metals in sub-groups IVA and Va. Russian Chemical Reviews, 52, P. 395–412 (1983).Suetin D.V., Shein I.R., Ivanovskii A.L. Tungsten carbides and nitrides and ternary systems based on them: the electronic structure, chemical bonding and properties. Russian Chemical Reviews, 79, P. 611–634 (2010).Suetin D.V., Shein I.R., Ivanovskii A.L. Tungsten carbides and nitrides and ternary systems based on them: the electronic structure, chemical bonding and properties. Russian Chemical Reviews, 79, P. 611–634 (2010).Medvedeva N.I, Ivanovskij A.L, Novikov D.L, Freeman A.J. Electronic properties of Ti3SiC2-based solid solutions. Physical Review B, 58, P. 16042–16049 (1998).Medvedeva N.I, Ivanovskij A.L, Novikov D.L, Freeman A.J. Electronic properties of Ti3SiC2-based solid solutions. Physical Review B, 58, P. 16042–16049 (1998).Ivanovskii A.L., Medvedeva N.I., Enyashin A.N. Ab initio prediction of structural, electronic and mechanical properties of Ti3SiC2, Chapter in book: “MAX Phases: Microstructure, Properties and Applications” (Eds. J. Low, Y. Zhou), Nova Sci. Publ., N.Y., pp. 183–203 (2012).Ivanovskii A.L., Medvedeva N.I., Enyashin A.N. Ab initio prediction of structural, electronic and mechanical properties of Ti3SiC2, Chapter in book: “MAX Phases: Microstructure, Properties and Applications” (Eds. J. Low, Y. Zhou), Nova Sci. Publ., N.Y., pp. 183–203 (2012).Shein I.R., Ivanovskii A.L. Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n=1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability. Cmputational Materials Science, 65, P. 104–114 (2012).Shein I.R., Ivanovskii A.L. Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n=1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability. Cmputational Materials Science, 65, P. 104–114 (2012).Shein I.R., Ivanovskii A.L. Planar nano-block structures Tin+1Al0.5Cn and Tin+1Cn (n=1, and 2) from MAX phases: Structural, electronic properties and relative stability from first principles calculations Superlattices and Microstructures, 52, P. 147–157 (2012).Shein I.R., Ivanovskii A.L. Planar nano-block structures Tin+1Al0.5Cn and Tin+1Cn (n=1, and 2) from MAX phases: Structural, electronic properties and relative stability from first principles calculations Superlattices and Microstructures, 52, P. 147–157 (2012).Ivanovskii A.L. Platinum group metal nitrides and carbides: synthesis, properties and simulation. Russian Chemical Reviews, 78, P. 303–318 (2009).Ivanovskii A.L. Platinum group metal nitrides and carbides: synthesis, properties and simulation. Russian Chemical Reviews, 78, P. 303–318 (2009).Suetin D.V., Shein I.R, Ivanovskii A.L. Structural, electronic and magnetic properties of eta carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations. Physica B, 404, P. 3544–3549 (2009).Suetin D.V., Shein I.R, Ivanovskii A.L. Structural, electronic and magnetic properties of eta carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations. Physica B, 404, P. 3544–3549 (2009).Suetin D.V., Shein I.R, Ivanovskii A.L. Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations. Solid State Science, 12, P. 814–817 (2010).Suetin D.V., Shein I.R, Ivanovskii A.L. Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations. Solid State Science, 12, P. 814–817 (2010).Ivanovskii A.L. Magnetic effects induced by sp impurities and defects in nonmagnetic sp materials. Physics-Uspekhi (Advances in Physical Sciences), 50, P. 1031–1052 (2007).Ivanovskii A.L. Magnetic effects induced by sp impurities and defects in nonmagnetic sp materials. Physics-Uspekhi (Advances in Physical Sciences), 50, P. 1031–1052 (2007).Bannikov V.V., Ivanovskii A.L. Ab initio search of novel bipolar magnetic semiconductors: layered YZnAsO doped with Fe and Mn. JETP Letters, 96, P. 735–738 (2013).Bannikov V.V., Ivanovskii A.L. Ab initio search of novel bipolar magnetic semiconductors: layered YZnAsO doped with Fe and Mn. JETP Letters, 96, P. 735–738 (2013).Bannikov V. V., Ivanovskii A.L. Electronic and magnetic properties of a new 2D diluted magnetic semiconductor La1−xBaxZn1−xMnxAsO from ab initio calculations. JETP Letters, 98, P. 393–396 (2013).Bannikov V. V., Ivanovskii A.L. Electronic and magnetic properties of a new 2D diluted magnetic semiconductor La1−xBaxZn1−xMnxAsO from ab initio calculations. JETP Letters, 98, P. 393–396 (2013).Medvedeva N.I., Ivanovskii A.L., Medvedeva J.E., Freeman A.J. Electronic structure of superconducting MgB2 and related binary and ternary borides. Physical Review B, 64, P. 020502-4(R) (2001).Medvedeva N.I., Ivanovskii A.L., Medvedeva J.E., Freeman A.J. Electronic structure of superconducting MgB2 and related binary and ternary borides. Physical Review B, 64, P. 020502-4(R) (2001).Ivanovskii A.L., Medvedeva N.I. Interatomic interactions and electronic structure of hexagonal magnesium, aluminum, and silicon diborides: ab initio full-potential LMTO calculations. Russian Journal of Inorganic Chemistry, 45, P. 1234–1240 (2000).Ivanovskii A.L., Medvedeva N.I. Interatomic interactions and electronic structure of hexagonal magnesium, aluminum, and silicon diborides: ab initio full-potential LMTO calculations. Russian Journal of Inorganic Chemistry, 45, P. 1234–1240 (2000).Shein I.R., Ivanovskii A.L. Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations. Journal of Physics, 20, P. 415218 (2008).Shein I.R., Ivanovskii A.L. Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations. Journal of Physics, 20, P. 415218 (2008).Ivanovskii A.L. Mechanical and electronic properties of diborides of transition 3d-5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials. Progress in Materials Science, 57, P. 184–228 (2012).Ivanovskii A.L. Mechanical and electronic properties of diborides of transition 3d-5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials. Progress in Materials Science, 57, P. 184–228 (2012).Ivanovskii A.L. Band structure and properties of superconducting MgB2 and related compounds (a review). Physics of Solid State, 45, P. 1829–1859 (2003).Ivanovskii A.L. Band structure and properties of superconducting MgB2 and related compounds (a review). Physics of Solid State, 45, P. 1829–1859 (2003).Ivanovskii A.L. New high-temperature superconductors based on rare-earth and transition metal oxyarsenides and related phases: synthesis, properties, and simulations. Physics-Uspekhi (Advances in Physical Sciences), 51, P. 1229–1260 (2008).Ivanovskii A.L. New high-temperature superconductors based on rare-earth and transition metal oxyarsenides and related phases: synthesis, properties, and simulations. Physics-Uspekhi (Advances in Physical Sciences), 51, P. 1229–1260 (2008).Ivanovskii A.L. New superconductors based on five-component transition metal oxypnictides. Russian Chemical Reviews, 79, P. 1–11 (2010).Ivanovskii A.L. New superconductors based on five-component transition metal oxypnictides. Russian Chemical Reviews, 79, P. 1–11 (2010).Shein I.R., Ivanovskii A.L. Structural and electronic properties of the 17 K superconductor Sr2ScFePO3 in comparison to Sr2ScFeAsO3 from first principles calculations. Physical Review B, 79, P. 245115 (2009).Shein I.R., Ivanovskii A.L. Structural and electronic properties of the 17 K superconductor Sr2ScFePO3 in comparison to Sr2ScFeAsO3 from first principles calculations. Physical Review B, 79, P. 245115 (2009).Ivanovskii A.L. New ternary ThCr2Si2-type iron-selenide superconducting materials: Synthesis, properties and simulations. Physica C, 471, P. 409–427 (2011).Ivanovskii A.L. New ternary ThCr2Si2-type iron-selenide superconducting materials: Synthesis, properties and simulations. Physica C, 471, P. 409–427 (2011).Shein I.R., Ivanovskii A.L. Electronic band structure, Fermi surface, and elastic properties of polymorphs of the 5.2 K iron-free superconductor SrPt2As2 from first-principles calculations. Physical Review B, 83, P. 104501 (2011).Shein I.R., Ivanovskii A.L. Electronic band structure, Fermi surface, and elastic properties of polymorphs of the 5.2 K iron-free superconductor SrPt2As2 from first-principles calculations. Physical Review B, 83, P. 104501 (2011).

The authors declare that there are no conflicts of interest present.