Related papers: Self-compensation due to point defects in Mg-doped…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
A microscopic Hamiltonian for interacting manganese impurities in diluted magnetic semiconductors (DMS) is derived. It is shown that in p -type III-V DMS the indirect exchange between Mn impurities has similarities with the Zener mechanism…
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 recently reported Rutherford backscattering and particle-induced X-ray emission experiments have revealed that in low-temperature MBE grown GaMnAs a significant part of the incorporated Mn atoms occupies tetrahedral interstitial sites…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
We present a computational study of individual and pairs of substitutional Mn impurities on the (110) surface of GaAs samples based on density functional theory. We focus on the anisotropy properties of these magnetic centers and their…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Cluster dynamical mean field calculations based on 2, 4, 8 and 16 site clusters are used to analyze the doping-driven metal-insulator transition in the two dimensional Hubbard model. Comparison of results obtained on different clusters…
Mg is currently the only p-type dopant in technological use in GaN. Its incorporation into the GaN lattice is difficult. It requires a thermal treatment that only partially activates the Mg. To achieve moderate p-type doping requires high…
Beta-phase gallium oxide (beta-Ga2O3) is prone to the spontaneous formation of donor defects but poses a formidable challenge in achieving high-quality p-type doping, mainly due to its exceptionally low valence band maximum (VBM). In this…
The charge dynamics of hydrogen-like centers formed by the implantation of energetic (4 MeV) muons in semi-insulating GaAs have been studied by muon spin resonance in electric fields. The results point to the significant role of deep hole…
We present density-functional-theory calculations which provide a microscopic picture of the recombination-enhanced migration of interstitial Mg in GaN. We determine stable structures and migration pathways with accurate HSE approximation…
We present a Hamiltonian in real space which is well suited to study numerically the behavior of holes introduced in III-V semiconductors by Mn doping when the III$^{3+}$ ion is replaced by Mn$^{2+}$. We consider the actual lattice with the…
We present a theoretical study of (Ga,Mn)(As,C) diluted magnetic semiconductors with high C acceptor density that combines insights from phenomenological model and microscopic approaches. A tight-binding coherent potential approximation is…
Structures for realizing hole-doped MgB$_2$ without appealing to chemical substitutions are proposed. These structures which consist of alternating MgB$_2$ and graphene layers have small excess energy compared to bulk graphite and MgB$_2$.…
A microscopic model of indirect exchange interaction between transition metal impurities in dilute magnetic semiconductors (DMS) is proposed. The hybridization of the impurity d-electrons with the heavy hole band states is largely…
We study the influence of main compensating defects: As antisites and Mn interstitials, known to occur in GaMnAs ferromagnetic semiconductor, on its structural properties. Our experimental results show that there is a balance between Mn…