Theoretical Investigation of the Interfaces and Mechanisms of Induced Spin Polarization of 1D Narrow Zigzag Graphene- and h-BN Nanoribbons on a SrO-Terminated LSMO(001) Surface

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1021/acs.jpca.6b09696

Аннотация: The structure of the interfaces and the mechanisms of induced spin polarization of 1D infinite and finite narrow graphene- and h-BN zigzag nanoribbons placed on a SrO-terminated La1-xSrxMnO3 (LSMO) (001) surface were studied using density functional theory (DFT) electronic structure calculations. It was found that the pi-conjugated nanofragments are bonded to the LSMO(001) surface by weak disperse interactions. The types of coordination of the fragments, the strength of bonding, and the rate of spin polarization depend upon the nature of the fragments. Infinite and finite graphene narrow zigzag nanoribbons are characterized by the lift of the spin degeneracy and strong spin polarization caused by interface-induced structural asymmetry and oxygen-mediated indirect exchange interactions with Mn ions of LSMO support. Spin polarization changes the semiconducting nature of infinite graphene nanoribbons to half-metallic state with visible spin-up density of states at the Fermi level. The h-BN nanoribbon binding energy is weaker than graphene nanoribbon ones with noticeably shorter interlayer distance. The asymmetry effect and indirect exchange interactions cause spin polarization of h-BN nanoribbon as well with formation of embedded states inside the band gap. The results show a possibility to use one-atom thick nanofragments to design LSMO-based heterostructures for spintronic nanodevices with h-BN as an inert spacer to develop different potential barriers.

Ссылки на полный текст

Издание

Журнал: JOURNAL OF PHYSICAL CHEMISTRY A

Выпуск журнала: Vol. 121, Is. 3

Номера страниц: 680-689

ISSN журнала: 10895639

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

Авторы

  • Avramov Paul (Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea; Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea)
  • Kuzubov Alexander A. (Siberian Fed Univ, 79 Svobodniy Pr, Krasnoyarsk 660041, Russia; LV Kirensky Inst Phys SB RAS, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia)
  • Kuklin Artem V. (Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea; Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea; Siberian Fed Univ, 79 Svobodniy Pr, Krasnoyarsk 660041, Russia)
  • Lee Hyosun (Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea; Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea)
  • Kovaleva Evgenia A. (Siberian Fed Univ, 79 Svobodniy Pr, Krasnoyarsk 660041, Russia; LV Kirensky Inst Phys SB RAS, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia)
  • Sakai Seiji (Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)
  • Entani Shiro (Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)
  • Naramoto Hiroshi (Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)
  • Sorokin Pavel B. (Natl Univ Sci & Technol MISiS, Moscow 119049, Russia)

Вхождение в базы данных

Информация о публикациях загружается с сайта службы поддержки публикационной активности СФУ. Сообщите, если заметили неточности.

Вы можете отметить интересные фрагменты текста, которые будут доступны по уникальной ссылке в адресной строке браузера.