Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer

Описание

Тип публикации: статья из журнала

Год издания: 2011

Идентификатор DOI: 10.1134/S1063776111030150

Ключевые слова: Defect type, Divacancies, Forbidden band, Hexagonal boron nitride, Inhomogeneous distribution, Nitrogen vacancies, Spin densities, Theoretical study, Vacant levels, Boron nitride, Defects, Deformation, Density functional theory, Electronic properties, Electronic structure, Magnetic moments, Monolayers, Nitrides, Boron

Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lowПоказать полностьюer vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.

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Издание

Журнал: JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS

Выпуск журнала: Vol. 112, Is. 4

Номера страниц: 664-667

ISSN журнала: 10637761

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

Авторы

  • Serzhantova M.V. (Siberian State Aerospace University)
  • Kuzubov A.A. (Kirenskii Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Krasnov P.O. (Kirenskii Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Fedorov A.S. (Kirenskii Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Tomilin F.N. (Kirenskii Institute of Physics,Siberian Division,Russian Academy of Sciences)

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