The basics of electronic structure theory for periodic systems
When density functional theory is used to describe the electronic structure of periodic
systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly …
systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly …
Grain boundary complexions
Grain boundaries exhibit phase-like behavior in which their structure, chemistry and
properties may change discontinuously at critical values of thermodynamic parameters such …
properties may change discontinuously at critical values of thermodynamic parameters such …
Germanium: Epitaxy and its applications
This paper reviews the most important properties of germanium, gives an insight into the
newer techniques and technology for the growth of epitaxial Ge thin layers and focuses on …
newer techniques and technology for the growth of epitaxial Ge thin layers and focuses on …
Highly optimized empirical potential model of silicon
We fit an empirical potential for silicon using the modified embedded atom (MEAM)
functional form, which contains a nonlinear function of a sum of pairwise and three-body …
functional form, which contains a nonlinear function of a sum of pairwise and three-body …
Deciphering the Atomistic Mechanism of Si (111)-7× 7 Surface Reconstruction Using a Machine-Learning Force Field
While the complex 7× 7 structure that arises upon annealing the Si (111) surface is well-
known, the mechanism underlying this unusual surface reconstruction has remained a …
known, the mechanism underlying this unusual surface reconstruction has remained a …
Enhanced atomic precision fabrication by adsorption of phosphine into engineered dangling bonds on H–Si using STM and DFT
The do** of Si using the scanning probe hydrogen depassivation lithography technique
has been shown to enable placing and positioning small numbers of P atoms with …
has been shown to enable placing and positioning small numbers of P atoms with …
Metallic and Semimetallic Silicon Nanowires
Silicon nanowires grown along the⟨ 100⟩ direction with a bulk Si core are studied with
density-functional calculations. Two surface reconstructions prevail after exploration of a …
density-functional calculations. Two surface reconstructions prevail after exploration of a …
Dynamics of Exciton Formation at the Si(100) Surface
Carrier recombination at the Si (100) c (4× 2) surface and the underlying surface electronic
structure is unraveled by a combination of two-photon photoemission and many-body …
structure is unraveled by a combination of two-photon photoemission and many-body …
Density-functional-based construction of transferable nonorthogonal tight-binding potentials for Si and SiH
We apply a previously reported density-functional-based scheme for the construction of
common nonorthogonal tight-binding (TB) matrix elements for Si and SiH within the …
common nonorthogonal tight-binding (TB) matrix elements for Si and SiH within the …
[HTML][HTML] Dynamic modeling of Si (100) thermal oxidation: Oxidation mechanisms and realistic amorphous interface generation
Silicon and its native oxide SiO 2 have been utilized in semiconductor technology since the
1950s and are still crucial for the development of novel device technologies today. Recent …
1950s and are still crucial for the development of novel device technologies today. Recent …