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The effects of Gd doping and O vacancies on the magnetic interaction and Curie temperature of EuO are studied using first-principles calculations. Linear response calculations in the virtual crystal approximation show a broad maximum in the…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator…
The ferroelectric properties of nanoscale silicon doped HfO$_2$ promise a multitude of applications ranging from ferroelectric memory to energy-related applications. The reason for the unexpected behavior has not been clearly proven and…
Alloying and doping are crucial for enhancing the electronic and optical properties of semiconductors while simultaneously introducing disorder. This report explores the effects of alloying and Si (0.5 at.\%) doping on…
It has been observed that impurity doping and/or ion-beam-induced damage in high $T_{c}$ superconductors cause a metal-insulator transition and thereby suppress the critical temperature. Based on our recent theory of the weak localization…
We carried out a comprehensive crystal structure characterization of Ti-doped lithium ruthenate (Li$_2$Ti$_x$Ru$_{1-x}$O$_3$), to investigate the effect of Ti-doping on the structural phase transition. Experimental tools sensitive to the…
Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is a good Li-ion conductor. In this study, the energetics and detailed mechanism of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed by…
Applying external strain is an efficient way to manipulate the site preference of dopants in semiconductors, however, the validity of the previous continuum elastic model for the strain influence on the doping forma- tion energy is still…
The effect of Mg codoping and its deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metalorganic vapor phase epitaxy is investigated. Both homogeneously- and digitally-Mg codoped samples are considered and contrasted to the…
Angle-resolved photoemission spectroscopy (ARPES) reveals effects of electron doping, which is realized by Co and Ni substitution for Fe in FeTe$_{1-y}$Se$_{y}$ (y$\sim$0.35) superconductor. The data show consistent band shifts as well as…
Atomic force microscopy and second-harmonic generation data show that boron doping enhances the rate of oxidation of H-terminated silicon. Holes cause a greater increase in the reactivity of the Si-H up bonds than that of the Si-Si back…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
We have investigated the effect of Ti doping on the transport properties coupled with the magnetic ones in Sm$_{0.55}$Sr$_{0.45}$Mn$_{1-\eta}$Ti$_{\eta}$O$_3$ ($0 \leq \eta \leq 0.04$). The parent compound, Sm$_{0.55}$Sr$_{0.45}$MnO$_3$,…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
Recent ARPES measurements of single-layer 1H-TaS2 grown on Au(111) suggest strong electron doping from the substrate. In addition, STM/STS measurements on this system show suppression of the charge-density-wave (CDW) instability that occurs…
We report the preparation of Mg$_{1-x}$B$_{2}$ (0$\le$x$\le$0.5) compounds with the nominal compositions. Single phase MgB$_{2}$ was obtained for x=0 sample. For 0$<$x$\le$0.5, MgB$_{4}$ coexists with "MgB$_{2}$" and the amount of MgB$_{4}$…
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Discontinuous transitions into absorbing states require an effective mechanism that prevents the stabilization of low density states. They can be found in different systems, such as lattice models or stochastic differential equations (e.g.…