Научная электронная библиотека ULRICH'S Periodicals Directory

Сибирский государственный университет
науки и технологий имени академика М.Ф. Решетнева

Сибирский аэрокосмический журнал
ISSN 2712-8970 (Print) ISSN 2782-5760 (on-line)

Сведения об образовательной организации

UDK 538.955
ATOMIC AND ELECTRONIC STRUCTURE OF CNT/LSMO-BASED NANOCOMPOSITES: A DFT STUDY
E. A. Kovaleva1,2*, A. A. Kuzubov1,2, A. V. Kuklin1,2, Yu. G. Mikhalev1, Z. I. Popov2,3
1 Siberian Federal University 79, Svobodny Av., Krasnoyarsk, 660041, Russian Federation 2 Kirensky Institute of Physics SB RAS 50–38, Akademgorodok, Krasnoyarsk, 660036, Russian Federation 3 Reshetnev Siberian State Aerospace University 31, Krasnoyarsky Rabochy Av., Krasnoyarsk, 660037, Russian Federation *E-mail: kovaleva.evgeniya1991@mail.ru
Complex half-metallic manganites La1-xSrxMnO3 (LSMO) are promising materials for spintronic and spicaloritronic applications due to 100 % of spin polarization. Using spin-polarized currents through LSMO-graphene interfaces a number of LSMO-based high-efficiency organic LED and spin-valve nanodevices have been developed. Large magne-toresistance effects bonded with large output signals were detected in a nanodevice. The device of multiwall carbon nanotube that spans a gap between spin-polarized half-metallic La0.7Sr0.3MnO3 electrodes demonstrated long spin life-time and high Fermi velocity in the nanotube, the high spin polarization of the manganite electrodes and the resistance of the interfacial barrier for spin injection. The experimental results were supported by density functional theory calcu-lations. Interfaces of La0,67Sr0,33MnO3 with armchair and zigzag carbon nanotubes (CNT) were studied by means of quantum chemistry within density functional theory. All calculations were performed using generalized gradient ap-proximation with Hubbard correction (GGA+U) and Grimme correction of dispersion interaction. Different configura-tions of composite compartments mutual arrangement were considered. The analysis of partial densities of states (PDOS) reveals the influence of substrate on nanotube’s electronic structure. The possibility of nanotubes’ spin polari-zation and utilization of such nanocomposites in spintronics is also discussed. It was found that interaction between carbon nanotubes and LSMO slab lead to major deformation of the tube due to the difference in structural parameters of composite compartments. Zigzag (9,0) nanotube is contracted by 9% while armchair (5,5) nanotube is stretched by 5 %. Although this deformation results in significant change in nanotube’s electronic structure, there is no visible difference between spin-up and spin-down PDOSes of the tubes. Composites are then almost totally spin-polarized due to the presence of LSMO.
Keywords: carbon nanotubes, spin polarization, spintronics, LSMO, GGA+U.
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Kovaleva Evgeniya Andreevna – postgraduate student, Siberian Federal University, engineer at Kirensky Institute of Physics SB RAS. Е-mail: kovaleva.evgeniya1991@mail.ru.

Kuzubov Aleksandr Aleksandrovich – Cand. Sc., senior researcher at Kirensky Institute of Physics SB RAS; Docent, Siberian Federal University. E-mail: alexxkuzubov@gmail.com.

Kuklin Artem Valentinovich ‑ postgraduate student, Siberian Federal University, engineer at Kirensky Institute of Physics SB RAS. E-mail: artem.icm@gmail.com.

Mikhalev Yuriy Glebovich – Dr. Sc., Professor, Siberian Federal University. E-mail: y.mihalev@bk.ru.

Popov Zakhar Ivanovich – Cand. Sc., Reshetnev Siberian State Aerospace University, researcher at Kirensky Institute of Physics SB RAS. E-mail: zipcool@bk.ru.