相关论文: Self-compensation in phosphorus-doped CdTe
Recent photoemission spectroscopy measurements (T. J. Reber et al., arXiv:1509.01611) of cuprate superconductors have inferred that the self-energy exhibits critical scaling over an extended doping regime, thereby calling into question the…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, here, using the example of La3Te4, we demonstrate that in n-type gapped metals…
The effect of additional doping of charge impurities was investigated in a ferromagnetic semiconductor Zn$_{1-x}$Cr$_{x}$Te. It was found that the doping of iodine, which is expected to act as an n-type dopant in ZnTe, brought about a…
Unconventional superconductivity in molecular conductors is observed at the border of metal-insulator transitions in correlated electrons under the influence of geometrical frustration. The symmetry as well as the mechanism of the…
The elusive X-Defect, a defect found in low-resistivity $p$-type Silicon after irradiation, observed as a low-temperature shoulder of the $\mathrm{B}_\mathrm{i}\mathrm{O}_\mathrm{i}$ defect (Boron-interstitial-Oxygen-interstitial complex)…
We present a study of p-type doping of CdTe and Cd$_{1-x}$Mn$_x$Te quantum wells from surface states. We show that this method is as efficient as usual modulation doping with nitrogen acceptors, and leads to hole densities exceeding $2…
First-principles calculations are employed to explore avenues to increase the N\'eel temperature ($T_{\mathrm{N}}$) of the magnetoelectric antiferromagnet Cr$_2$O$_3$ through doping. Employing the hybrid functional method, we calculate the…
We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the…
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…
We consider a quantum-critical metal with interaction mediated by fluctuations of a critical order parameter. This interaction gives rise to two competing tendencies -- pairing and non-Fermi liquid behavior. Due to competition, the pairing…
Different dopants with their specific dopant concentration can be utilized to produce ferroelectric HfO$_2$ thin films. In this work it is explored for the example of Sr in a comprehensive first-principles study. Density functional…
We present an {\it ab initio} study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in…
We present a microscopic model for `electron doped' $Nd_{2-x}Ce_xCuO_4$ family and offer a resolution to a long standing doping asymmetry puzzle. Here, i) Ce atoms do not dope free electrons, instead a Ce atom effectively quenches a…
We analyze enhancements in the magnitude of the self-energy for electrons far away from the Fermi surface in doped Mott insulators using the dynamical cluster approximation to the Hubbard model. For large onsite repulsion, U, and hole…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
The filled-skutterudite compound CePt4Ge12 is situated close to the border between intermediate-valence of Ce and heavy-fermion behavior. Substitution of Ge by Sb drives the system into a strongly correlated and ultimately upon further…
We discuss the mechanism responsible for the observed improvement in the structural properties of In doped GaSe, a layered material of great current interest. Formation energy calculations show that by tuning the Fermi energy, In can…
An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a…