Related papers: Self-compensation due to point defects in Mg-doped…
Acceptor-type defects in highly n-type InN are probed using positron annihilation spectroscopy. Results are compared to Hall effect measurements and calculated electron mobilities. Based on this, self-compensation in n-type InN is studied…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
In a number of systems, including certain semiconductors and unconventional superconductors, the effective density of states varies near the Fermi energy like $|E-E_F|^r$. The behavior of dilute magnetic impurities in such systems is…
We study the low-energy behavior of the vertex function of a single Anderson impurity away from half-filling for finite magnetic fields, using the Ward identities with careful consideration of the anti-symmetry and analytic properties. The…
A remarkable progress towards functional ferromagnetic semiconductor materials for spintronics has been achieved in p-type (Ga,Mn)As. Robust hole-mediated ferromagnetism has, however, been observed also in other III-V hosts such as…
Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…
We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…
Identification of complex defect has been a long-sought-after physics problem for controlling the defect population and engineering the useful properties in wide bandgap oxide semiconductors. Here we report a systematic study of (GaZn-VZn)-…
Annealing Mg-implanted homoepitaxial GaN at temperatures at or above 1400 {\deg}C eliminates the formation of inversion domains and leads to improved dopant activation efficiency. Extended defects in the form of inversion domains contain…
The one-dimensional free Fermi gas is a prototype conformally invariant system, whose entanglement properties are well-understood. In this work, the effects of a single impurity on one dimensional free fermion entanglement entropy are…
We systematically investigate, using ab initio density-functional theory calculations, the properties of interstitial and substitutional Mn in both Si and Ge, as well as in the Si(1-x)Gex alloy. We show that volume effects are not the main…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Investigation of charged defects is necessary to understand the properties of semiconductors. While density functional theory calculations can accurately describe the relevant physical quantities, these calculations increase the…
Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to…
Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
We investigate electronic transport in the nitrogen-doped graphene containing different configurations of point defects: singly or doubly substituting N atoms and nitrogen-vacancy complexes. The results are numerically obtained using the…
We use the density-functional calculations to investigate the compositional dependence of the lattice constant of (Ga,Mn)As containing various native defects. The lattice constant of perfect mixed crystals does not depend much on the…