Related papers: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
The specific configurations of hydrogen impurities in SrTiO3 (STO) are still ambiguous. In this study, we systematically investigate the configurations and vibrational properties of hy-drogen impurities in cubic STO using first-principles…
We study the inhomogeneous abelian Higgs model with a magnetic impurity. The vacuum configuration of the symmetry-broken phase is not simply the constant Higgs vacuum but is a nontrivial function of spatial coordinates, satisfying the…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…
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…
We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…
Using a new impurity density matrix renormalization group scheme, we establish a reliable picture of how the low lying energy levels of a $S=1$ Heisenberg antiferromagnetic chain change {\it quantitatively} upon bond doping. A new impurity…
This study investigates the tetrahedral structure in $^{80}$Zr and Lambda ($\Lambda$) impurity effect in $^{81}_{~\Lambda}$Zr using the multidimensionally constrained relativistic Hartree-Bogoliubov model. The ground states of both…
We present a thermodynamic description of a single magnetic impurity at the edge of a superconducting wire. The impurity exhibits four phases $\unicode{x2014}$ Kondo, Yu-Shiba-Rusinov (YSR) I and II, and local moment $\unicode{x2014}$ a…
In a recent Letter Scanlon and Watson reported their first principles results on hydrogen in Cu2O. Their main conclusions are: (1) an interstitial H in Cu2O prefers to occupy the tetrahedral site, which is coordinated with four Cu cations,…
Band structures of topological insulators are characterized by non-local topological invariants. Consequently, proposals for the experimental detection using local probes are rare. A recent paper [Slager et al., Phys. Rev. B 92, 085126…
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…
We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
The $s=1$ Heisenberg Antiferromagnet is studied in the presence of two kinds of local impurities. First, a perturbed antiferromagnetic bond with $J'\ne J$ at the center of an even-length open chain is considered. Using the density matrix…