Related papers: Self-compensation due to point defects in Mg-doped…
The substitution of Mn in the III-V diluted magnetic semiconductors leads to a strong electron scattering on impurities. Besides the features induced in the valence band by the hybridization with the Mn d-states, also the conduction band is…
We present an ab-initio study of the Mn substitution for Ga in GaN using the Heyd-Scuseria-Ernzerhof hybrid functional (HSE). Contrary to semi-local functionals, the majority Mn t$_{2}$ manifold splits into an occupied doublet and an…
Hund metals have attracted attention in recent years due to their unconventional superconductivity, which supposedly originates from non-Fermi-liquid (NFL) properties of the normal state. When studying Hund metals using dynamical mean-field…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHe$_n$ with $n=2-50$. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction potentials have been used to study the…
We present a detailed investigation of the mechanisms at play for the incorporation of In and Mg on the GaN(0001) surface during plasma-assisted molecular beam epitaxy (PAMBE). First, we have studied the kinetics of In desorption in the…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacancy-O vacancy pair) in corundum structured ${\alpha}$-Ga2O3.…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
Recent experiments [1] suggest that the ferromagnetism (FM) in GaAs: Mn is determined by the impurity band rather than holes in the valence band. We discuss here the physical mechanism of FM mediated by the carriers in impurity band, where…
The effect of doping in the two-dimensional Hubbard model is studied within finite temperature exact diagonalization combined with cluster dynamical mean field theory. By employing a mixed basis involving cluster sites and bath molecular…
Though most fermionic Mott insulators order at low temperatures, ordering is ancillary to their insulating behaviour. Our emphasis here is on disentangling ordering from the intrinsic strongly correlated physics of a doped half-filled band.…
We compute high-resolution angle-resolved photoemission spectroscopy of the Hubbard model using the unbiased determinant quantum Monte Carlo algorithm, revealing an asymmetry between electron and hole doping. Electron doping exhibits more…
We demonstrate that in ferromagnetic Ga1-xMnxP exchange is mediated by holes localized in a Mn-derived band. For x<0.06, infrared absorption and photoconductivity spectra indicate the presence of a Mn impurity band which is not merged with…
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO$_2$. We computed the effect of the U parameter on the energetic, geometric and electronic…
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,…
Changing the morphology of the growing surface and the nature of residual impurities in (Ge,Mn) layers - by using different substrates - dramatically changes the morphology of the ferromagnetic Mn-rich inclusions and the magnetotransport…
InAs/GaSb hosts a broken gap band alignment that has been shown to generate helical topological edge states. Upon the introduction of Mn into the structure, it has been predicted to host a quantized anomalous Hall effect. Here, we show that…
Optically-detected magnetic resonance (ODMR) and positron annihilation spectroscopy (PAS) experiments have been employed to study magnesium-doped GaN layers grown by metal-organic vapor phase epitaxy. As the Mg doping level is changed, the…
Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…