DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures

Описание

Тип публикации: статья из журнала

Год издания: 2012

Идентификатор DOI: 10.1002/pssb.201200105

Ключевые слова: boron nitride, carbon silicide, elastic properties, graphene, magnetic properties, vacancies, Boron nitride, Carbon silicide, Elastic properties, Graphene, Magnetic properties, Vacancies

Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of apПоказать полностьюplied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Издание

Журнал: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Выпуск журнала: Vol. 249, Is. 12

Номера страниц: 2549-2552

ISSN журнала: 03701972

Место издания: WEINHEIM

Издатель: WILEY-V C H VERLAG GMBH

Авторы

  • Fedorov A.S. (Kirensky Institute of Physics,Siberian Branch of RAS)
  • Popov Z.I. (Kirensky Institute of Physics,Siberian Branch of RAS)
  • Fedorov D.A. (Kirensky Institute of Physics,Siberian Branch of RAS)
  • Eliseeva N.S. (Siberian Federal University)
  • Serjantova M.V. (Siberian Federal University)
  • Kuzubov A.A. (Siberian Federal University)

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