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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Krasnov P. O.
Заглавие : Characterization of LSMO/C60 spinterface by first-principle calculations
Место публикации : Org. Electron.: Phys. Mater. Appl.: Elsevier, 2016. - Vol. 37. - P.55-60. - ISSN 15661199 (ISSN), DOI 10.1016/j.orgel.2016.06.021
Примечания : Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). 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.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Ключевые слова (''Своб.индексиров.''): c60--lsmo--spinterface--dft--magnetic ordering
Аннотация: Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.
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