Related papers: Doping Li-rich cathode material Li$_2$MnO$_3$: Int…
Magnetic properties of Li$_x$CoO$_2$ for $x = 0.94, 0.75, 0.66$ and $0.51$ were investigated in frames of method combining Generalized Gradient Approximation with Dynamical Mean--Field Theory (GGA+DMFT). We found that a delicate interplay…
Magnetic interaction with the gapless surface states in topological insulator (TI) has been predicted to give rise to a few exotic quantum phenomena. However, the effective magnetic doping of TI is still challenging in experiment. Using…
Resistivity, Hall effect, magnetoresistance and DC magnetization were measured in Mn and Zn doped Ba$_{0.5}$K$_{0.5}$Fe$_{2}$As$_{2}$ samples. It is found that the Mn-doping can depress the superconducting transition temperature drastically…
In this work we report a structural, electrical and magnetic characterization of the La1-xNaxMn1-yRuyO3+d (LNMRO) system with x = 0.05, 0.15 and y = 0, 0.05, 0.15, also comprising an investigation of the role of the oxygen content on the…
Using a combination of th local-density approximtion (LDA) and dynamicla mean-field theory (DMFT) calculations, we explore the correlated electronic structure of a member of the layered Iron oxychalcogenide Na_{2}Fe_{2}OSe_{2}. We find that…
Nickel oxide, in particular in its doped, semiconducting form, is an important component of several optoelectronic devices. Doping NiO is commonly achieved either by incorporation of lithium, which readily occupies Ni sites…
Hole doping in Nd${}_{2}$NiO${}_{4.00}$ can be either achieved by substituting the trivalent Nd atoms by bivalent alkaline earth metals or by oxygen doping, yielding Nd${}_{2}$NiO${}_{4+\delta}$. In this study, we investigated the interplay…
The recent discovery of high thermoelectric performance in Mg$_3$Sb$_2$ has been critically enabled by the success in $n$-type doping of this material, which is achieved under Mg-rich growth conditions, typically with chalcogens (Se, Te) as…
The effect of doping on the electronic structure at the Mn sites in the La_{1-x}Sr_{1+x}MnO_4 series (x=0, 0.3 and 0.5) was studied by means of non-resonant hard X- ray emission spectroscopy (XES). We observe a linear dichroism in the Mn…
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…
The bilayer Ruddlesden-Popper nickelate $\mathrm{La_3Ni_2O_7}$ has emerged as a promising platform for exploring and understanding high-temperature superconductivities. While most prior doping studies have focused on hole doping via…
$Li_{2}RuO_{3}$ with a honeycomb structure undergoes a drastic transition from a regular honeycomb lattice with the $C2/m$ space group to a valence bond solid state of the $P2_{1}/m$ space group with an extremely strong dimerization at 550…
The effect of Fe doping in the Mn site on the magnetic, transport and structural properties of polycrystalline La1/2Ca1/2MnO3 was studied. Doping with low Fe concentration (< 10%) strongly affects electrical transport and magnetization.…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
Oxide semimetals exhibiting both nontrivial topological characteristics stand as exemplary parent compounds and multiple degrees of freedom, offering great promise for the realization of novel electronic states. In this study, we present…
In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
The archetypal $3d$ Mott insulator hematite, Fe$_2$O$_3$, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-temperature behavior, such as the electronic properties,…