Related papers: Large-scale atomistic density functional theory ca…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…
Spins of single donor atoms are attractive candidates for large scale quantum information processing in silicon, since quantum computation can be realized through the manipulation of electron and/or nuclear spins. We here report on…
In order to fabricate precise atomic-scale devices in silicon using a combination of scanning tunnelling microscopy (STM) and molecular beam epitaxy it is necessary to minimize the segregation/diffusion of dopant atoms during silicon…
Photocatalysts are crucial materials for green energy production and environmental purification. Non-metal doped graphitic carbon nitride (g-C3N4) has attracted much attention in recent years because of low-cost and desired photocatalytic…
Lewis acids like tris(pentafluorophenyl)borane (BCF) offer promising routes for efficient $p$-doping of organic semiconductors. The intriguing experimental results achieved so far call for a deeper understanding of the underlying doping…
Modulation of donor electron wavefunction via electric fields is vital to quantum computing architectures based on donor spins in silicon. For practical and scalable applications, the donor-based qubits must retain sufficiently long…
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational…
We have used scanning tunneling microscopy to identify individual phosphorus dopant atoms near the clean silicon (100)-(2x1) reconstructed surface. The charge-induced band bending signature associated with the dopants shows up as an…
Scanning tunneling spectroscopy measurements on the high temperature superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ have reported an enhanced spectral gap in the neighborhood of O dopant atoms. We calculate, within density functional…
We study mechanisms of control of charge state and concentration of different point defects in doped insulating crystals. The approach is based on the density functional theory calculations. We apply it to the problem of obtaining of…
We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Phosphorus-doped silicon single crystals with 0.19 % <= f <= 99.2 %, where f is the concentration of 29^Si isotopes, are measured at 8 K using a pulsed electron spin resonance technique, thereby the effect of environmental 29^Si nuclear…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…
Multi-donor architecture in silicon offers a promising direction towards scalable solid-state qubits and quantum technologies operating at practical conditions. However, the overlap of multiple donor wave-functions develops a complex…
We use density-functional methods to study the effects of an external magnetic field on two-dimensional quantum dots with a rectangular hard-wall confining potential. The increasing magnetic field leads to spin polarization and formation of…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on…