Related papers: Distribution of doped Mn at the \Sigma 3 (112) gra…
The binding energies (BE) of molecules on the interstellar grains are crucial in the chemical evolution of the interstellar medium (ISM). Both temperature programmed desorption (TPD) laboratory experiments and quantum chemistry computations…
We investigate theoretically the effect of nearby As (arsenic) vacancies on the magnetic properties of substitutional Mn (manganese) impurities on the GaAs (110) surface, using a microscopic tight-binding model which captures the salient…
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…
We perform a first principle calculation on the electronic properties of carbon doped graphitic boron nitride graphitic BN. It was found that carbon substitution for either boron or nitrogen atom in graphitic BN can induce spontaneous…
We demonstrate for the first time the magnetic field distribution of the pure vortex state in lightly doped Mg$_{1-x}$Al$_x$B$_2$ ($x\leq 0.025$) powder samples, by using $^{11}$B NMR in magnetic fields of 23.5 and 47 kOe. The magnetic…
We have investigated the magnetic properties of non-doped ZnO nanostructures by using {\it ab initio} total energy calculations. Contrary to many proposals that ferromagnetism in non-doped semiconductors should be induced by intrinsic point…
We present the studies of electrical transport and magnetic interactions in Zn_{1-x}Mn_{x}GeAs_{2} crystals with low Mn content 0 \leq x \leq 0.043. We show that the ionic-acceptor defects are mainly responsible for the strong p-type…
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…
We report elastic and inelastic neutron scattering measurements of the high-TC ferromagnet Mn(1+delta)Sb. Measurements were performed on a large, TC=434 K, single crystal with interstitial Mn content of delta~0.13. The neutron diffraction…
Polarized neutron diffraction experiments on an organic magnetic material reveal a highly skewed distribution of spin density within the magnetic molecular unit. The very large magnitude of the observed effect is due to quantum spin…
The interplay between clustering and exchange coupling in magnetic semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese concentrations x of 1/16 and 1/32 in the interesting experimental range is investigated. For x ~ 6 %, when…
We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide band gap spinel ZnGa$_2$O$_4$. We calculate the electronic structure for different substitutions and discuss the magnetic and…
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing…
We consider the problem of randomly distributed positive delta-function scatterers in a strong magnetic field and study the behavior of density of states close to the spectral boundary at $E=\hbar\omega_{c}/2$ in both two and three…
The structural and magnetic properties of polycrystalline YMn1-xMxO3 (M = Ti, Fe, Ga; x = 0, 0.1) have been studied by neutron powder diffraction and magnetic measurements to probe the effect of Mn site doping on the frustration behavior…
Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…
We report on the magnetic properties of GaN:Gd layers grown by molecular beam epitaxy (MBE). A poor reproducibility with respect to the magnetic properties is found in these samples. Our results show strong indications that defects with a…
We have performed an $in$-$situ$ depth profile study of Mn-doped GaN prepared by a low temperature thermal diffusion method using photoemission and x-ray absorption spectroscopy. It was revealed from the core-level photoemission…
Magnetic properties of Ga$_{1-x}$Mn$_x$N are studied theoretically by employing a tight binding approach to determine exchange integrals $J_{ij}$ characterizing the coupling between Mn spin pairs located at distances $R_{ij}$ up to the 16th…
We investigate the mechanism behind the breakdown of the compensation of large magnetic moments leading to weak ferromagnetism. For this we use first-principles calculations within density functional theory and we focus on the weak…