Now showing items 1-4 of 4
NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
A real-space non-periodic computational framework is developed for Kohn-Sham density functional theory (DFT). The electronic structure calculation framework is based on the finite element method (FEM) where the underlying ...
Structural parameters and electronic properties of 2D carbon allotrope: graphene with a kagome lattice structure
In this paper, the electronic properties of a carbon allotrope, graphene with a kagome lattice structure, are investigated. Spin-polarized density functional theory (DFT) calculations with Grimme dispersion corrections ...
Defect states in monolayer hexagonal BN: A comparative DFT and DFT-1/2 study
Hexagonal boron nitride (h-BN) acts like a semiconductor vacuum to point defects enabling stable and controllable spin states at room temperature which qualifies them for quantum technological applications. To characterize ...
Free-standing and supported phosphorene nanoflakes: Shape- and size-dependent properties
The ultra-small sized nanomaterials are important for basic functional components of future nanoelectronics, spintronics and sensor devices. In this study, based on first-principles density functional theory, the free-standing ...