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Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

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Date
2016
Author
Correa J.D.
Cisternas E.
Departamento de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
Departamento de Ciencias Físicas, Universidad de la Frontera, Casilla 54 D, Temuco, Chile

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TY - GEN T1 - Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation AU - Correa J.D. AU - Cisternas E. Y1 - 2016 UR - http://hdl.handle.net/11407/2465 PB - Elsevier Ltd AB - ER - @misc{11407_2465, author = {Correa J.D. and Cisternas E.}, title = {Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation}, year = {2016}, abstract = {}, url = {http://hdl.handle.net/11407/2465} }RT Generic T1 Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation A1 Correa J.D. A1 Cisternas E. YR 2016 LK http://hdl.handle.net/11407/2465 PB Elsevier Ltd AB OL Spanish (121)
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Abstract
By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images. © 2016 Elsevier Ltd. All rights reserved.
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http://hdl.handle.net/11407/2465
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