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Buckminsterfullerene's movability on the Fe(001) surface / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2016. - Vol. 410. - P. 41-46, DOI 10.1016/j.jmmm.2016.03.023. - Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Кл.слова (ненормированные):
Buckminsterfullerene -- C60 -- Fe(001) -- Spintronics -- Adsorption -- Relocation -- DFT
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kholtobina, A. S.; Mikhaleva, N. S.; Kuklin, A. V.; Куклин, Артем Валентинович
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DFT investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P. 93-96, DOI 10.1016/j.jmmm.2016.12.054. - Cited References:16. - This work was supported by the Russian Science Foundation, Project no. 16-13-00060. N.S.M. thanks the Russian Foundation for Basic Research, project RFBR 16-32-60003 mol_a_dk, for the financial support of ZrIINF3/INF, TiIINF3/INF and NbIINF3/INF electronic structure calculations . - ISSN 0304-8853. - ISSN 1873-4766

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE
Кл.слова (ненормированные):
Transition metal trihalides -- Magnetic properties -- Thermoelectric -- conversion -- Density functional theory
Аннотация: Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 µB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.

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Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Высотин Максим Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Russian Science Foundation [16-13-00060]; Russian Foundation for Basic Research [RFBR 16-32-60003 mol_a_dk]; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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