Related papers: Dopant levels in large nanocrystals using stochast…

We theoretically investigate the possibility of establishing ferromagnetism in the topological insulator Bi2Se3 via magnetic doping of 3d transition metal elements. The formation energies, charge states, band structures, and magnetic…

The superconducting state of a two-dimensional d-p model is studied from the spin fluctuation point of view by using a strong coupling theory. The fluctuation exchange (FLEX) approximatoin is employed to calculate the spin fluctuations and…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Hyperdoping consists of the intentional introduction of deep-level dopants into a semiconductor in excess of equilibrium concentrations. This causes a broadening of dopant energy levels into an intermediate band between the valence and…

Optomechanical crystals are a promising device platform for quantum transduction and sensing. Precise targeting of the optical and acoustic resonance frequencies of these devices is crucial for future advances on these fronts. However,…

High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work,…

Doping inhomogeneities in solids are not uncommon, but their microscopic observation and understanding are limited due to the lack of bulk-sensitive experimental techniques with high-enough spatial and spectral resolution. Here, we…

In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…

We present a systematic study of the influence of the encapsulation temperature on dopant confinement and electrical properties of Ge:P delta-doped layers. For increasing growth temperature we observe an enhancement of the electrical…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Highly confined and low-loss hyperbolic phonon polaritons (HPhPs) sustained in van der Waals crystals exhibit outstanding capabilities of concentrating long-wave electromagnetic fields deep to the subwavelength region. Precise tuning on the…

Si nanoparticles (NPs) have been actively developed as a hyperpolarized magnetic resonance imaging (MRI) contrast agent with an imaging window close to one hour. However, the progress in the development of NPs has been hampered by the…

Historically, the discovery and optimization of doped bulk materials has been predominantly developed through an Edisonian approach. While successful and despite the constant progress in fundamental understanding of detector materials…

Efficient doping of semiconductor nanowires remains a major challenge towards the commercialization of nanowire-based devices. In this work we investigate the growth regimes and electrical properties of MBE-grown p- and n-type gallium…

Doping of semiconductors is essential in modern electronic and photonic devices. While doping is well understood in bulk semiconductors, the advent of carbon nanotubes and nanowires for nanoelectronic and nanophotonic applications raises…

We present a neutron scattering study of phonons in single crystals of (Pb$_{0.5}$Sn$_{0.5}$)$_{1-x}$In$_x$Te with $x=0$ (metallic, but nonsuperconducting) and $x=0.2$ (nonmetallic normal state, but superconducting). We map the phonon…

We propose to raise the critical temperature $T_c$ for superconductivity in doped C$_{60}$ molecular crystals by increasing the electronic density of states at the Fermi level $N(E_F)$ and thus the electron-phonon coupling constant in…

Our predictions, based on density-functional calculations, reveal that surface doping of ZnO nanowires with Bi leads to a linear-in-$k$ splitting of the conduction-band states, through spin-orbit interaction, due to the lowering of the…