Related papers: Effects of Li doping on H-diffusion in MgH$_2$: a …
We report the effect of nonmagnetic Ti4+ impurities on the electronic and magnetic properties of Sr3Ru2O7. Small amounts of Ti suppress the characteristic peak in magnetic susceptibility near 16 K and result in a sharp upturn in specific…
Strontium doping transforms manganites of type La(1-x)Sr(x)MnO(3) from an insulating antiferromagnet (x=0) to a metallic ferromagnet (x>0.16) due to the induced charge carriers (holes). Neutron scattering experiments were employed to…
First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Bose-Fermi mixtures naturally appear in various physical systems. In semiconductor heterostructures, such mixtures can be realized, with bosons as excitons and fermions as dopant charges. However, the complexity of these hybrid systems…
Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0\leq x \leq 0.25$ and…
We compute the interference between the resonant process $pp\to H(\rightarrow \gamma\gamma)+2 \text{ jets}$ and the corresponding continuum background at leading order in QCD. For the Higgs signal, we include gluon fusion (GF) and vector…
The effects of $n$-type carrier doping by Li intercalation on magnetism in undoped and Co-doped anatase TiO$_2$ are investigated. We have found that doped $n$-type carriers in TiO$_2$ are localized mainly at Ti sites near the intercalated…
We report temperature-dependent transport and x-ray diffraction measurements of the influence of Ti hole doping on the charge density wave (CDW) in 1T-Ta(1-x)Ti(x)S(2). Confirming past studies, we find that even trace impurities eliminate…
Using advanced ab-initio calculations, we describe the formation and confinement of a two-dimensional electron gas in short-period ($\simeq$4 nm) Nb-doped SrTiO$_3$ superlattices as function of Nb doping. We predict complete two-dimensional…
Aliovalent doping of the two-dimensional dimer antiferromagnet SrCu$_2$(BO$_3$)$_2$ has long been proposed as a potential route toward realizing resonating valence bond (RVB) superconductivity in this system; however, experimental progress…
In doped SrTiO$_{3}$ superconductivity persists down to an exceptionally low concentration of mobile electrons. This restricts the relevant energy window and possible pairing scenarios. We present a study of quantum oscillations and…
The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO2 is evaluated by means of first-principles calculations within density functional theory (DFT). Strain dependent energies are determined directly…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
Based on our recent holon-pair boson theory of the t-J Hamiltonian (Phys. Rev. B 64, 052501 (2001)) we report the doping dependence of the bose condensation energy, superfluid weight and spectral peak intensity. We find a universality of…
The phenomenally large enhancement in conductivity observed when Li-doped MgO crystals are oxidized at elevated temperatures was investigated by dc and ac electrical measurements in the temperature interval 250-673 K. The concentration of…
We have studied the structural and electronic properties of Mg(1-x)Al(x)B2 within the Virtual Crystal Approximation (VCA) by means of first-principles total-energy calculations. Results for the lattice parameters, the electronic band…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
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…