Related papers: Be and Be-related impurities in diamond: density f…
We investigate the electronic and magnetic properties of (Ga,Mn)N nanocrystals using the density functional theory. We study both wurtzite and zinc-blende structures doped with one or two substitutional Mn impurities. For a single Mn dopant…
The self-interaction corrected density-functional calculations are performed for Re impurities and their pairs in silicon. Rhenium ions form in the host crystal not very tight pairs, with impurities separated by one Si atom or by a distance…
Doped semiconductors can exhibit metallic-like properties ranging from superconductivity to tunable localized surface plasmon resonances. Diamond is a wide-bandgap semiconductor that is rendered electronically active by incorporating a hole…
The simultaneous investigation of Li and Be in stars is a powerful tool in the study of the evolutionary mixing processes. Here, we present beryllium abundances in stars along the whole evolutionary sequence of the open cluster IC 4651.…
The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…
We study the interplay between disorder and interactions for emergent bosonic degrees of freedom induced by an external magnetic field in the Br-doped spin-gapped antiferromagnetic material Ni(Cl$_{1-x}$Br$_x$)$_2$-4SC(NH$_2$)$_2$ (DTNX).…
Iron-based high temperature superconductivity develops when the `parent' antiferromagnetic/orthorhombic phase is suppressed, typically by introduction of dopant atoms. But their impact on atomic-scale electronic structure, while in theory…
Using ab initio methods based on the density functional theory, we investigate the segregation and formation energies for various dopants (Si, Be, Zn, Sn), commonly used to obtain p- or ntype conductivity in GaAs and InAs nanowires. The…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
Nitrogen impurities help to stabilize the negatively-charged-state of NV$^-$ in diamond, whereas magnetic fluctuations from nitrogen spins lead to decoherence of NV$^-$ qubits. It is not known what donor concentration optimizes these…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped $\alpha$-MnO$_2$ using density-functional theory with extended Hubbard functionals. The onsite $U$ and intersite…
We have determined beryllium abundances for 25 metal-poor stars based on the high resolution and high signal-to-noise ratio spectra from the VLT/UVES database. Our results confirm that Be abundances increase with Fe, supporting the global…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…
Abundances of beryllium in metal-poor stars scale linearly with metallicity down to [Fe/H] ~ -3.0. In the stars where Be has been detected at this extremely metal-poor regime, an increased abundance scatter has been previously reported.…
While unusual normal state properties, such as non-Fermi liquid behavior of the resistivity, are commonly associated with strong quantum fluctuations, evidence for its presence inside the superconducting dome are much scarcer. In this…
Dense, near-surface (within 10 nm) ensembles of nitrogen-vacancy (NV) centres in diamond are rapidly moving into prominence as the workhorse of a variety of envisaged applications, ranging from the imaging of fast-fluctuating magnetic…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…