Search results for "purity"
showing 10 items of 356 documents
Partial self-consistency and analyticity in many-body perturbation theory: Particle number conservation and a generalized sum rule
2016
We consider a general class of approximations which guarantees the conservation of particle number in many-body perturbation theory. To do this we extend the concept of $\Phi$-derivability for the self-energy $\Sigma$ to a larger class of diagrammatic terms in which only some of the Green's function lines contain the fully dressed Green's function $G$. We call the corresponding approximations for $\Sigma$ partially $\Phi$-derivable. A special subclass of such approximations, which are gauge-invariant, is obtained by dressing loops in the diagrammatic expansion of $\Phi$ consistently with $G$. These approximations are number conserving but do not have to fulfill other conservation laws, such…
<title>Large-scale first-principles calculations of Fe-doped SrTiO<formula><inf><roman>3</roman></inf></formul…
2003
The energy level positions in the optical gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3 are calculated using the Unrestricted Hartree-Fock (UHF) method and supercells containing up to 320 atoms. In agreement with experiment, the high spin (S = 2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacements of six nearest O ions which is a combination of the Jahn-Teller and breathing modes. A considerable covalent bonding between the Fe ion and four nearest O ions takes place. We predict a strong dependence of optical absorption energies on the crystal compression or internal tensi…
Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, K…
2014
In this paper, the review of recent results of calculations of surface relaxations, energetics, and bonding properties for ABO 3 perovskite (001), (011) and (111) surfaces using mostly a hybrid description of exchange and correlation is presented. Both AO and BO 2-terminations of the nonpolar (001) surface and A , BO , and O terminations of the polar (011) surface, as well as B and AO 3-terminations of the polar (111) surface were considered. On the AO -terminated (001) surface, all upper-layer A atoms relax inwards, while all second layer atoms relax outwards. For the BO 2-terminated (001) surface, in most cases, the largest relaxations are on the second-layer metal atoms. For almost all …
Annealing of Radiation Defects in X-Irradiated LiBaF3
2002
AbstractResults of application of the glow rate technique GRT for analysis of the activation energy of thermostimulated annealing of X-ray created F-type color centers in LiBaF3 crystals, pure and containing hetero-valence oxygen centers are presented. It is shown that depending on impurity composition in crystal two alternative mechanisms are involved in annealing of color centers. It is proposed that either the anion vacancy governed migration of F- centers resulting in recombination with complementary defects, or the thermal delocalization of radiation created fluorine (Fi) interstitials captured by anti-structure defects followed by recombination with all kinds of complementary F- type …
Formation of complex defects in Mn c Mg 1–c O and Ni c Mg 1–c O single solid solution
2005
The results of investigation of the fast neutron irradiation and thermal treatment on absorption spectra of single solid solution of MncMg1–cO, NicMg1–cO and MgO crystals are presented. It is shown that at impurity ion concentration larger than 0.1 mass.% a probability of formation of aggregate centers consisting of more than three F+- or F-centers is small. After thermal treatment of MncMg1–cO and NicMg1–cO single solid solution irradiated by fast neutrons additional wide bands are observed. We assume that these additional bands belong to complex centers of Mn3+-VMg and Ni3+-VMg. The mechanisms of bands formation are discussed. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4
2015
We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.
Photoconversion and dynamic hole recycling process in anion vacancies in neutron-irradiated MgO crystals
1999
Optical spectroscopy and theory demonstrate that photon excitation of the positively charged anion vacancies (F{sup +} centers) at 5.0 eV in neutron-irradiated MgO crystals releases holes that are subsequently trapped at {ital V}-type centers, which are cation vacancies charge compensated by impurities, such as Al{sup 3+}, F{sup {minus}}, and OH{sup {minus}} ions. The concentration of trapped-hole centers was found to exceed that of available anion vacancies. The disproportionately large amount of holes produced is attributed to a dynamic recycling process, by which the F{sup +} center serves to release a hole to the {ital V}-type centers and subsequently trap a hole from an Fe{sup 3+} ion.…
Influence of diamagnetic impurity on mid‐IR absorption in antiferromagnetic insulator NiO
2005
-1 was studied in polycrystalline Ni c Mg 1-c O solid solutions with c=0.99, 0.98, 0.97, 0.95, 0.90, 0.80, 0.70 and 0.60. The composition and temperature dependences of the absorption suggest that the band has magnetic origin re- lated to simultaneous excitation of two-magnons at the Brillouin-zone boundary and one phonon. -1 in polycrystalline NicMg1-cO solid solutions. Polycrystalline solid solutions NicMg1-cO (c=0.99, 0.98, 0.97, 0.95, 0.90, 0.80, 0.70 and 0.60) were prepared using ceramic technology from the appropriate amounts of aqueous solutions of Mg(NO3)2·6H2O and Ni(NO3)2·6H2O salts, which were mixed and slowly evaporated. The remaining dry 'flakes' were heated up to 500-600 oC to…
<title>Origin of visible photoluminescence in NiO and Ni<formula><inf><roman>c</roman></inf></formula>Mg<…
2003
A study of the visible photoluminescence in single-crystal NiO and NicMg1-cO (c = 0.99, 0.98 and 0.95) solid solutions is presented for the first time. Two wide luminescence bands, peaked at approximately 12000 cm-1 and approximately 18500 cm-1, were observed. The dependence of their intensity and position on the excitation energy, temperature, and composition were investigated. We attribute the origin of two photoluminescence bands to the impurity- or defect perturbed Ni2+ excitons.© (2003) COPYRIGHT SPIE--The International Society for Optical Engineering. Downloading of the abstract is permitted for personal use only.
<title>Shallow electron traps in alkali halide crystals: Mollwo-Ivey relations of the optical absorption bands</title>
2001
Evidences are given that two classes of the transient IR- absorption bands: (a) with max. at 0.27-0.36 eV in NaCl, KCl, KBr, KI and RbCl (due to shallow electron traps according G. Jacobs or due to bound polarons according E.V. Korovkin and T.A. Lebedkina) and (b) with max. at 0.15-0.36 eV in NaI, NaBr, NaCl:I, KCl:I, RbCl:I and RbBr:I (due to on-center STE localized at iodine dimer according M. Hirai and collaborators) are caused by the same defect- atomic alkali impurity center [M+]c0e- (electron e- trapped by a substitutional smaller size alkali cation impurity [M+]c0). The Mollwo-Ivey plots (for the transient IR-absorption bands) of the zero-phonon line energy E0 (for NaCl, KCl, KBr, Rb…