Related papers: Doping icosahedral Fe$_{13}$ with 3d transition el…

Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…

We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…

Employing strong electrostatic gating (liquid-ion gating), the position of the Fermi energy E_F (relative to the charge-neutrality point) was determined in multi-wall carbon nanotubes (MWNTs). E_F is negative (hole doping) and amounts to…

Core-level spectra of the Mn-doped Sr3Ru2O7 and Srn+1RunO3n+1 (n = 1, 2 and 3) crystals are investigated with X-ray photoelectron spectroscopy. Doping of Mn to Sr3Ru2O7 considerably affects the distribution of core-level spectral weight.…

Identifying a nanostructure suitable for hydrogen storage presents a promising avenue for the secure and cost-effective utilization of hydrogen as a green energy source. This study introduces a systematic approach for selecting optimal…

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 /…

We employ first-principles calculations to explore interstitial engineering as a strategy to tailor the hard magnetic properties of Fe2MnSn Heusler alloy, establishing its potential as a rare-earth-free permanent magnet. By introducing…

In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce…

The characteristic features of Ca$_{10}$(Pt$_3$As$_8$)[(Fe$_{1-x}$Pt$_x$)$_2$As$_2$]$_5$ ("10-3-8") superconductor are relatively high anisotropy and a clear separation of superconductivity and structural/magnetic transitions, which allows…

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…

We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair…

We examined doping effect of 3d transition metal elements (TM: Cr, Mn, Co, Ni, and Cu) at the Fe site of a quaternary fluoroarsenide CaFeAsF, an analogue of 1111-type parent compound LaFeAsO. The anomaly at ~120 K observed in resistivity…

In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…

Zn1-xRxO (R = Li, Mg, Cr, Mn, Fe and Cd) were obtained by using co-precipitation synthesis technique with constant weight percent of 3% from R ions. The phase composition, crystal structure, morphology, Density Functional Theory (DFT), and,…

By studying Fe-doped ZnO pellets and thin films with various x-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation…

The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

We have performed x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) studies of the diluted ferromagnetic semiconductor Zn$_{1-\textit{x}}$Cr$_\textit{x}$Te doped with iodine (I) or nitrogen (N), corresponding…

We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…

Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…