相关论文: Tuning the Magnetic and Electronic Properties of S…

Our purpose is to study role of ionic radii of non-magnetic dopants; Li+ (0.68 {\AA}), Mg2+ (0.72 {\AA}) and K+ (1.38 {\AA}) on the magnetic property of rutile TiO2 compound. The Ti0.94A0.06O2 (A=Li, Mg, K) compounds have been synthesized…

This study systematically investigates the effects of Ge, Ga, and Al doping on the mechanical and electronic properties of cubic Cr$_3$Si using first-principles density functional theory (DFT). Doping increases lattice constants from 4.50…

We report magnetism in carbon doped ZnO. Our first-principles calculations based on density functional theory predicted that carbon substitution for oxygen in ZnO results in a magnetic moment of 1.78 $\mu_B$ per carbon. The theoretical…

Detailed understanding of the role of single dopant atoms in host materials has been crucial for the continuing miniaturization in the semiconductor industry as local charging and trapping of electrons can completely change the behaviour of…

We present a study on the mechanical configuration and the electronic properties of semiconducting carbon nanotubes supported by partially depassivated silicon substrates, as inferred from topographic and spectroscopic data acquired with a…

Carbon doping is used to obtain semi-insulating GaN crystals. If the carbon doping concentration exceeds $5*10^{17}$ $cm^{-3}$, the carbon atoms increasingly form triatomic clusters. The tri-carbon defect structure is unambiguously proven…

The iron arsenide Sr2CrO3FeAs with the tetragonal Sr2GaO3CuS-type structure was synthesized and its crystal structure re-determined by neutron powder diffraction. In contrast to previous X-ray crystallographic studies, a mixed occupancy of…

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$_3$,…

Based on the tight binding method with hopping integral between the nearest-neighbor atoms, an oscillator strength $\int_0^{\infty} \d \omega {\rm Re} \sigma (\omega)$ is discussed for armchair and metallic zigzag carbon nanotubes. The…

We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…

With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict…

Room-temperature metallicity of lightly doped SrTiO$_3$ is puzzling, because the combination of mobility and the effective mass would imply a mean-free-path (mfp) below the Mott Ioffe Regel (MIR) limit and a scattering time shorter than the…

This paper reports the effect of Fe doping on the structure and room temperature ferromagnetism of CeO2 nanoparticles. X-ray diffraction and selective area electron diffraction measurement reflects that Ce1-xFexO2 (x = 0.0 - 0.07)…

We use ab initio density functional calculations to study the effect of electron and hole doping on the equilibrium geometry and electronic structure of C, Si, and S monatomic wires. Independent of doping, all these nanowires are found to…

To probe the charge scattering mechanism in Cd$_{3}$As$_{2}$ single crystal, we have analyzed the temperature and magnetic field dependence of the Seebeck coefficient ($S$). The large saturation value of $S$ at high field clearly…

Transition metals (TMs) implanted in oxides with rock-salt crystal structures (for example MgO and BaO) are assumed to substitute cations (Mg in case of MgO) from the lattice sites. We show that not all implanted TMs substitute cations but…

Correlated electron materials (CEMs) host a rich variety of condensed matter phases. Vanadium dioxide (VO2) is a prototypical CEM with a temperature-dependent metal-to-insulator (MIT) transition with a concomitant crystal symmetry change.…

We report a systematic study on the effect of partial substitution of Sc$^{3+}$ by Ti$^{4+}$ in Sr$_{2}$ScFeAsO$_{3}$, Ca$_{2}$ScFeAsO$_{3}$ and Sr$_{3}$Sc$_{2}$Fe$_{2}$As$_{2}$O$_{5}$ on their electrical properties. High level of doping…

Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small molecules can substantially increase voltages and specific…

The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…