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A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…
We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…
We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…
Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were…
Charge dynamics of (Ti1-xVx)2O3 with x=0-0.06 has been investigated by measurements of charge transport and optical conductivity spectra in a wide temperature range of 2-600K with the focus on the thermally and doping induced…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
Partial substitution of Fe by Ta in the hole-doped La0.5Sr0.5FeO3 decreases the electric conductivity by up to three orders of magnitude. This decrease is in immediate correlation with a decrease of the electron hole concentration and a…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
The amorphous conducting carbon films have been prepared at three different preparation temperatures with different boron-doping levels. The structural and transport properties of the same have been studied. X-ray diffraction measurements…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
We use combine high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (TC) of Fe2P and to examine the effect of boron and carbon doping on the P site.…
The unique property of bilayer graphene to show a band gap tunable by external electrical fields enables a variety of different device concepts with novel functionalities for electronic, optoelectronic and sensor applications. So far the…
The effects of doping on a one-dimensional wire in a charge density wave state are studied using the density-matrix renormalization group method. We show that for a finite number of extra electrons the ground state becomes conducting but…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…