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The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…
At low energy scales charge transport in the insulating Si:P is dominated by activated hopping between the localized donor electron states. Thus, theoretical models for a disordered system with electron-electron interaction are appropriate…
Although poorly understood, cation-exchange reactions are increasingly used to dope or transform colloidal semiconductor nanocrystals (quantum dots). We used density-functional theory and kinetic Monte Carlo simulations to develop a…
We studied the partial substitution of Ag in the noncentrosymetric superconducting compounds Li$_2$Pd$_{3-x}$Ag$_x$B with x=0.0, 0.1 and 0.3. Magnetization, resistivity and specific heat measurements were performed in this system. From…
Electron irradiation is investigated as a way to dope the topological insulator Bi2Te3. For this, p-type Bi2Te3 single crystals have been irradiated with 2.5 MeV electrons at room temperature and electrical measurements have been performed…
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under neutron irradiation, rhenium, which is produced by nuclear…
In order to unravel a role of doping in the iron-based superconductors, we investigated the in-plane resistivity for BaFe$_2$As$_2$ doped at either of the three different lattice sites, Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$,…
Ab initio electronic structure calculations based on gradient corrected density functional theory were performed on a class of novel quaternary compounds AgPb$_{m}SbTe$_{2+m}$, which were found to be excellent high temperature…
Polar metals characterized by the simultaneous coexistence of ferroelectric distortions and metallicity have attracted tremendous attention. Developing such materials at low dimensions remains challenging since both conducting electrons and…
A model binary hybrid system composed of a randomly distributed rare-earth ferromagnetic (Gd) part embedded in an s-wave superconducting (Nb) matrix is being manufactured to study the interplay between competing superconducting and…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
Hole-doping of covalent materials has long served as a blueprint for designing conventional high-$T_{\rm c}$ superconductors, but thermodynamic constraints severely limit the space of realizable compounds. Our ab initio results indicate…
Copper(I) iodide, CuI, is the leading $p$-type non-toxic and earth-abundant semiconducting material for transparent electronics and thermoelectric generators. Defects play a crucial role in determining the carrier concentration, scattering…
We investigate the superconducting behaviour of Bi doped Pb. Pure lead shows type-I behaviour entering an intermediate state in a magnetic field. High dopings of Bi ($>$3%) lead to type-II behaviour showing a mixed state, where the magnetic…
We study the electronic state of the doped Mott-Hubbard insulator within Dynamical Mean Field Theory. The evolution of the finite temperature spectral functions as a function of doping show large redistributions of spectral weight in both…
The doping and temperature dependence of the electronic Raman response in cuprate superconductors is studied within the framework of the kinetic energy driven superconducting mechanism for the t-J model. It is shown that the temperature…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
We present transport and tunneling measurements of Pb-Ag bilayers with thicknesses, $d_{Pb}$ and $d_{Ag}$, that are much less than the superconducting coherence length. The transition temperature, $T_c$, and energy gap, $\Delta$, in the…
We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi$_{2}$Te$_{3}$ doped with Mn atoms in substitutional (Mn$_{\rm Bi}$) and interstitial van der Waals gap positions…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…