Related papers: Doping Li-rich cathode material Li$_2$MnO$_3$: Int…

The magnetic properties of Mn, Co and Ni substituted Fe4N are calculated from first principles theory. It is found that the generalized gradient approximation reproduces with good accuracy the magnetic moment and equilibrium volume for the…

Versatile features of impurity doping effects on perovskite manganites, $R_{0.6}$Sr$_{0.4}$MnO$_{3}$, have been investigated with varying the doing species as well as the $R$-dependent one-electron bandwidth. In ferromagnetic-metallic…

Modulation of the charge carrier density in a Mott material by remote doping from a highly doped conventional band insulator is proposed to test theoretical predictions of band filling control of the Mott metal-insulator transition without…

We realize Mn $\delta$-doping into Si and Si/Ge interfaces using Mn atomic chains on Si(001). Highly sensitive X-ray absorption fine structure techniques reveal that encapsulation at room temperature prevents the formation of silicides /…

The insulator to metal transition in LaTiO_3 induced by La substitution via Sr is studied within multi-band exact diagonalization dynamical mean field theory at finite temperatures. It is shown that weak hole doping triggers a large…

The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…

The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…

The problem of adequate electronic model for doped manganites like La_{1-x}Sr_{x}MnO_3 remains controversial. In such a situation we argue a necessity to discuss all possible candidate states with different valent structure of manganese and…

Lithium niobate, LiNbO3, is an important technological material with good electro-optic, acousto-optic, elasto-optic, piezoelectric and nonlinear properties. Doping LiNbO3 with hafnium, Hf has been shown to improve the resistance of the…

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…

Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium…

We report on detailed structural, electronic and magnetic studies of GdMn$_{1-x}$Cr$_x$O$_3$ for Cr doping levels 0 $\le$ $x$ $\le$ 1. In the solid solutions, the Jahn-Teller distortion associated with Mn$^{3+}$ ions gives rise to major…

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…

Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…

Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…

Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…

Doping Bi$_2$Se$_3$ by magnetic ions represents an interesting problem since it may break the time reversal symmetry needed to maintain the topological insulator character. Mn dopants in Bi$_2$Se$_3$ represent one of the most studied…

ZnO is co-doped with Na+ and Si4+ in the ratio 2:1. The ratio was intentionally chosen so that net valence state of dopant theoretically matches that of host. This is to avoid dependence in the amount of oxygen vacancies/interstitials…

In this paper we report the results of the synthesis and structural, transport and magnetic characterization of pure La0.5Sr1.5MnO4 (LSMO) and 5% doped samples, i.e. La0.5Sr1.5Mn0.95B0.05O4, where B = Ru, Co and Ni. It is shown that even a…

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…