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14 papers
Density functional theory studies of interactions of graphene with its environment: substrate, gate dielectric and edge effects
Priyamvada Jadaun, Bhagawan R. Sahu, Leonard F. Register +1
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrat…
Dielectric capping effects on binary and ternary topological insulator surface states
Jiwon Chang, Priyamvada Jadaun, Leonard F. Register +2
Using a density functional based electronic structure method, we study the effect of crystalline dielectrics on the metallic surface states of Bismuth- and chalcogen-based binary a…
Density Functional Study of Ternary Topological Insulator Thin Films
Jiwon Chang, Leonard F. Register, Sanjay K. Banerjee +1
Using an ab-initio density functional theory based electronic structure method with a semi-local density approximation, we study thin-film electronic properties of two topological…
Edge Saturation effects on the magnetism and band gaps in multilayer graphene ribbons and flakes
Bhagawan Sahu, Hongki Min, Sanjay K. Banerjee
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external el…
Density functional theory based study of graphene and dielectric oxide interfaces
Priyamvada Jadaun, Sanjay K. Banerjee, Leonard F. Register +1
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functi…
Intrinsic and extrinsic perturbations on the topological insulator Bi2Se3 surface states
Jiwon Chang, Priyamvada Jadaun, Leonard F. Register +2
Using a density functional based electronic structure method, we study the effect of perturbations on the surface state Dirac cone of a strong topological insulator BiSe fr…