Related papers: Ab initio study of ferromagnetism induced by magne…
The problem of localization of the resonant impurity states is discussed for an illustrative example of Titanium doped Lead Telluride. Electronic structure of PbTe:Ti is studied using first principles methods, densities of states and Bloch…
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 report the effect of nonmagnetic Ti4+ impurities on the electronic and magnetic properties of Sr3Ru2O7. Small amounts of Ti suppress the characteristic peak in magnetic susceptibility near 16 K and result in a sharp upturn in specific…
Magnetic 3d-ions doped into wide-gap oxides show signatures of room temperature ferromagnetism, although their concentration is two orders of magnitude smaller than that in conventional magnets. The prototype of these exceptional materials…
Our purpose is to study role of ionic radii of non-magnetic dopants; Li+ (0.68 {\AA}), Mg2+ (0.72 {\AA}) and K+ (1.38 {\AA}) on the magnetic property of rutile TiO2 compound. The Ti0.94A0.06O2 (A=Li, Mg, K) compounds have been synthesized…
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic…
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…
We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…
We study the possibility of d0 ferromagnetism in the compound MgO doped with nitrogen (N). The Haldane-Anderson impurity model is formulated within the tight-binding approximation for determining the host band-structure and the…
Magnetic properties of Re substituting for the divalent Zn ions and impurity pairs in wurtzite and zinc blende ZnO are analyzed by employing the Generalized Gradient Approximation with the +U corrections. The +U term applied to d(Zn), p(O),…
Electric and magnetic properties of a high temperature ferromagnetic oxide semiconductor, cobalt-doped rutile TiO2, are summarized. The cobalt-doped rutile TiO2 epitaxial thin films with different electron densities and cobalt contents were…
In this paper we show that ferromagnetism can be induced in pure TiO2 single crystals by oxygen ion irradiation. By combining x-ray diffraction, Raman-scattering, and electron spin resonance spectroscopy, a defect complex, \emph{i.e.}…
Using density-functional theory calculations within the generalized gradient corrected approximation, the models that nonmetallic impurities X substituted for O or Ti sites in anatase TiO2 were investigated. The conclusion of the valence…
Oxygen NMR is used to probe the local influence of nonmagnetic Zn and magnetic Ni impurities in the superconducting state of optimally doped high Tc YBa2Cu3O7. Zn and Ni induce a staggered paramagnetic polarization, similar to that…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
NMR measurements have been performed on single crystals of Ba$_{1-x}$K$_{x}$Fe$_2$As$_2$ (x = 0, 0.45) and CaFe$_2$As$_2$ grown from Sn flux. The Ba-based pnictide crystals contain significant amounts of Sn in their structure, $\sim 1$%,…
Fine powders of micron- and submicron-sized particles of undoped Cu2O semiconductor, with three different sizes and morphologies have been synthesized by different chemical processes. These samples include nanospheres 200 nm in diameter,…
We present first-principles based density functional theory calculations of the electronic and magnetic structure of CrO2 with 3d (Ti through Cu) and 4d (Zr through Ag) substitutional impurities. We find that the half-metallicity of CrO2…
Significant decrease of spontaneous magnetization in frustrated one-dimensional ferro- and ferrimagnets due to non-magnetic impurities is predicted. Using the density-matrix renormalization group method and the exact diagonalization method,…
The S=1/2 Heisenberg spin chain compound SrCuO2 doped with different amounts of nickel (Ni), palladium (Pd), zinc (Zn) and cobalt (Co) has been studied by means of Cu nuclear magnetic resonance (NMR). Replacing only a few of the S=1/2 Cu…