Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations

2012 ◽  
Vol 6 (1) ◽  
pp. 061712 ◽  
Author(s):  
Nikolai A. Poklonski ◽  
Eugene F. Kislyakov ◽  
Sergey A. Vyrko ◽  
Oleg N. Bubel’ ◽  
Sergey V. Ratkevich
Nanoscale ◽  
2017 ◽  
Vol 9 (32) ◽  
pp. 11657-11666 ◽  
Author(s):  
Zhenzhen Qin ◽  
Guangzhao Qin ◽  
Bin Shao ◽  
Xu Zuo

The Rashba effect, a spin splitting in electronic band structure, can be induced to the graphene nanoribbon by the transverse electronic field due to the asymmetric adsorption of Gd atom, which would impact the magnetic anisotropy distribution in k-space.


2013 ◽  
Vol 27 (15) ◽  
pp. 1350111
Author(s):  
MAZIAR NOEI ◽  
KAVEH KHALIJI ◽  
MORTEZA FATHIPOUR

In this work, using the single-band Hubbard model, we numerically study the magnetic ordering in zigzag graphene nanoribbons (ZGNRs). We calculate density of states and charge density distribution in the ZGNR, and show the nontrivial behavior of its electronic band structure in the presence of an external transverse electric field. Then, the robustness of such edge magnetic ordering and consequent half-metallicity is investigated for nanoribbons defected with single-atom vacancies. Our results show that the nontrivial magnetic properties of ZGNRs are robust to an acceptable percentage of single atom vacancies.


Physica ◽  
1954 ◽  
Vol 3 (7-12) ◽  
pp. 967-970
Author(s):  
D JENKINS

1972 ◽  
Vol 33 (C3) ◽  
pp. C3-223-C3-233 ◽  
Author(s):  
I. B. GOLDBERG ◽  
M. WEGER

2018 ◽  
Vol 1 (1) ◽  
pp. 46-50
Author(s):  
Rita John ◽  
Benita Merlin

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.


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