Beyond graphene: Clean, hydrogenated and halogenated silicene, germanene, stanene, and plumbene
The fascinating electronic and optoelectronic properties of freestanding graphene and the
possible inclusion of novel two-dimensional (2D) systems in silicon-based electronics have …
possible inclusion of novel two-dimensional (2D) systems in silicon-based electronics have …
DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity
It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …
energies directly, and the band gap of a semiconductor is typically underestimated by local …
Improved LDA-1/2 method for band structure calculations in covalent semiconductors
Abstract The LDA-1/2 method for self-energy correction is a powerful tool for calculating
accurate band structures of semiconductors, while kee** the computational load as low as …
accurate band structures of semiconductors, while kee** the computational load as low as …
Spin-valley polarized edge states and quantum anomalous Hall states controlled by side potential in two-dimensional honeycomb lattices
WT Lu, QF Sun, YF Li, HY Tian - Physical Review B, 2021 - APS
Based on the tight-binding formalism, we study the effect of side potential on the spin-and
valley-related electronic property of 2 D honeycomb lattices with intrinsic spin-orbit coupling …
valley-related electronic property of 2 D honeycomb lattices with intrinsic spin-orbit coupling …
Quantization of spin Hall conductivity in two-dimensional topological insulators versus symmetry and spin-orbit interaction
The third-rank tensor of the static spin Hall conductivity is investigated for two-dimensional
(2D) topological insulators by electronic structure calculations. For highly symmetric …
(2D) topological insulators by electronic structure calculations. For highly symmetric …
Germanene and stanene on two-dimensional substrates: Dirac cone and invariant
By using the combination of the ab initio density functional theory and data mining of the
Inorganic Crystal Structure Database, a series of monolayer materials are found to be …
Inorganic Crystal Structure Database, a series of monolayer materials are found to be …
Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates
Growth of X-enes, such as silicene, germanene and stanene, requires passivated substrates
to ensure the survival of their exotic properties. Using first-principles methods, we study as …
to ensure the survival of their exotic properties. Using first-principles methods, we study as …
Functionalization of group-14 two-dimensional materials
M Krawiec - Journal of Physics: Condensed Matter, 2018 - iopscience.iop.org
The great success of graphene has boosted intensive search for other single-layer thick
materials, mainly composed of group-14 atoms arranged in a honeycomb lattice. This new …
materials, mainly composed of group-14 atoms arranged in a honeycomb lattice. This new …
Thermodynamics and electronic structure of adsorbed and intercalated plumbene in graphene/hexagonal SiC heterostructures
Graphene-covered hexagonal SiC substrates have been frequently discussed to be
appropriate starting points for epitaxial overlayers of Xenes, such as plumbene, or even their …
appropriate starting points for epitaxial overlayers of Xenes, such as plumbene, or even their …
Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materials
At the same time that two-dimensional (2D) systems open possibilities for new physics and
applications, they present a higher challenge for electronic structure calculations, especially …
applications, they present a higher challenge for electronic structure calculations, especially …