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Atomic Number (atomic + number)
Kinds of Atomic Number Selected AbstractsPurification and crystal growth of TlBr for application as a radiation detectorCRYSTAL RESEARCH AND TECHNOLOGY, Issue 10 2004I. B. Oliveira Abstract Thallium bromide is a semiconductor compound with high atomic number and density. It has a CsCl-type simple cubic crystal structure and it is non-hygroscopics. The TlBr crystals are relatively soft with a knoop hardness number of 12. In this work, the TlBr commercial powder was purified by zone refining and the purest material section was used for crystal growth by Bridgman method. Efforts have been concentrated on the purification of the TlBr. The purification efficiency has been evaluated (NAA and ICP-MS) by impurities reduction results after zone refining passes. The crystalline quality was evaluated by X-ray diffraction. The characterized TlBr crystal as a detector has shown good response to gamma radiation. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Syntheses, Crystal Structures, and the Phase Transformation of Octacyanometallate-Based LnIII,WV Bimetallic Assemblies with Two-Dimensional Corrugated LayersEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 23 2010Ai-Hua Yuan Abstract The reactions between Ln(NO3)3·nH2O and (Bu3NH)3[W(CN)8]·H2O have led to two series of octacyanometallate-based complexes: Ln(H2O)5[W(CN)8] [Ln = La(1), Pr(2), Nd(3), Eu(4), Gd(5)] and Ln(H2O)4[W(CN)8] [Ln = Ho(6), Er(7), Tm(8), Lu(9)]. The crystal structures of 1,9 have two-dimensional corrugated layers in which the LnIII and WV centres are linked in an alternating fashion. Thermogravimetric (TG) and powder XRD results reveal the presence of a phase transformation in the LnIII,WV system with increasing atomic number of the LnIII atoms. [source] Kinetics of Bis(p -nitrophenyl)phosphate (BNPP) Hydrolysis Reactions with Trivalent Lanthanide Complexes of N -Hydroxyethyl(ethylenediamine)- N,N,,N, -triacetate (HEDTA),EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 8 2009C. Allen Chang Abstract Kinetic studies of hydrolysis reactions of BNPP [sodium bis(p -nitrophenyl)phosphate] with trivalent lanthanide (Ln3+) complexes of HEDTA [HEDTA = N -hydroxyethyl(ethylenediamine)- N,N,,N, -triacetate] were performed at pH 6.96,11.34 and 25 °C by a spectrophotometric method and by HPLC analysis. The reaction rates increase with increasing atomic number of lanthanide and solution pH from PrHEDTA to EuHEDTA and then decrease for heavier LnHEDTA complexes. Plots of pseudo-first-order rate constants (kobs) vs. pH could be fitted to the equation kobs = kLnL(OH)[LnL]T/{1,+,exp[,2.303(pH,,,pKh)]}, where kLnL(OH) is the rate constant for the reaction of LnHEDTA(OH), with BNPP, Kh is the hydrolysis constant of LnHEDTA, and [LnL]T is the total concentration of LnHEDTA. The pKh values obtained by the kinetic method are in the range 8.2,10.3 and are similar to those measured by potentiometric methods. At [LnL]T = 10,70 mM and pH 10.5, most of the observed pseudo-first-order rate constants could be fitted to a simple saturation kinetic model, kobs = k1K[LnHEDTA(OH),]/{1 + K[LnHEDTA(OH),]}, where K is the equilibrium constant for the formation for LnHEDTA(OH),BNPP and is in the range 2,147 M,1. The k1 values are in the range 1.12,×,10,5,2.71,×,10,3 s,1. The kobs data for TbHEDTA and HoHEDTA were fitted to a quadratic equation. It was observed that the dinuclear species are more reactive. ESI mass spectrometry confirmed that the reaction between BNPP and EuHEDTA is a simple hydrolysis but not a transesterification, presumably because the three inner-sphere coordinated water molecules are far away from the coordinated hydroxyethyl group. Hydrolysis is likely to occur by proton transfer from one inner-sphere coordinated water molecule to the deprotonated ethyl oxide group followed by nucleophilic attack of the resulting hydroxide ion on the bonded BNPP anion.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009) [source] Electronic Structure of Linearly Coordinated EQ Complexes of the Type [(N3N)W(EQ)] [N3N = N(CH2CH2NSiMe3)3; E = P, As, Sb, Bi; Q = O, S, Se, Te]: A DFT StudyEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 17 2007Gábor Balázs Abstract Density functional theory (DFT) calculations were carried out on the terminal EQ complexes [(N3N)W(EQ)] {N3N = N(CH2CH2NSiMe3)3; E = P, As, Sb, Bi; Q = O, S, Se Te} to clarify the bonding situation within the linear Nax,W,E,Q core. This unusual structural motif gives rise to a bonding arrangement in which the ,-electron density is delocalised over the three atoms of the W,E,Q unit. Fragment calculations and natural bond order (NBO) data indicated that the ,-bonding component of the Nax,W,E,Q unit comprises two occupied , orbitals, while the , component of bonding comprises two sets of degenerate , orbitals. In general, the , orbitals of the Nax,W,E,Q core are higher in energy compared to the , orbitals. The phosphorus monoxide (EQ = PO) complexes provide an exception to this rule, with the 1, orbitals of the W,P,O core lower in energy than the , orbitals. Generally, as the atomic number of either the pnicogen (E) or chalcogen (Q) atom increases the extent of ,-orbital delocalisation decreases, whereas the ,-orbital delocalisation increases. Fractional bond orders and Wiberg bond indices were used to establish whether localisation of the ,-electron density gives rise to a W,E or an E,Q double or triple bond. Both methods indicate a W,E as well as an E,Q double bond. The ionic nature of the complexes were analysed by inspection of the Hirschfeld charge distribution which shows only a moderate ionic character. Exceptions are the pnicogen monoxide complexes, which are more ionic. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007) [source] DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d statesJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 2 2009Wen Lai Huang Abstract The electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts have been calculated with and without Bi 5d states using the experimental lattice parameters, via the plane-wave pseudopotential method based on density functional theory (DFT). BiOF exhibits a direct band gap of 3.22 or 3.12 eV corresponding to the adoption of Bi 5d states or not. The indirect band gaps of BiOCl, BiOBr, and BiOI are 2.80, 2.36, and 1.75 eV, respectively, if calculated with Bi 5d states, whereas the absence of Bi 5d states reduces them to 2.59, 2.13, and 1.53 eV successively. The calculated gap characteristics and the falling trend of gap width with the increasing X atomic number agree with the experimental results, despite the common DFT underestimation of gap values. The shapes of valence-band tops and conduction-band bottoms are almost independent of the involvement of Bi 5d states. The indirect characteristic becomes more remarkable, and the conduction-band bottom flattens in the sequence of BiOCl, BiOBr, and BiOI. Both O 2p and X np (n = 2, 3, 4, and 5 for X = F, Cl, Br, and I, respectively) states dominate the valence bands, whereas Bi 6p states contribute the most to the conduction bands. With the growing X atomic number, the localized X np states shift closer toward the valence-band tops, and the valence and conduction bandwidths evolve in opposite trends. Atomic and bond populations have also been explored to elucidate the atomic interactions, along with the spatial distribution of orbital density. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009 [source] Continuous medium theory for nonequilibrium solvation: III.JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 4 2005Solvation shift by monopole approximation, multipole expansion in spherical cavity Abstract According to the classical electrodynamics, a new and reasonable method about electrostatic energy decomposition of the solute-solvent system has been proposed in this work by introducing the concept of spring energy. This decomposition in equilibrium solvation gives the clear comprehension for different parts of total electrostatic free energy. Logically extending this cognition to nonequilibrium leads to the new formula of electrostatic free energy of nonequilibrium state. Furthermore, the general solvation shift for light absorption/emission has been reformulated and applied to the ideal sphere case with the monopole approximation and multipole expansion. Solvation shifts in vertical ionizations of atomic ions of some series of main group elements have been investigated with monopole approximation, and the variation tendency of the solvation shift versus atomic number has been discussed. Moreover, the solvation shift in photoionization of nitrate anion in glycol has been investigated by the multipole expansion method. © 2005 Wiley Periodicals, Inc. J Comput Chem 4: 399,409, 2005 [source] Thermal Conductivity of the Rare-Earth Strontium AluminatesJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 5 2010Chunlei Wan The thermal conductivity of a series of complex aluminates, RE2SrAl2O7, with different rare-earth (RE) ions, has been measured up to 1000°C. There is a strong dependence on the atomic number of the RE ion, ranging from an approximately 1/T dependence for the lanthanum strontium aluminate to an almost temperature-independent behavior of the dysprosium strontium aluminate. The latter conductivity is comparable with that of yttria-stabilized zirconia, the current material of choice for thermal barrier coatings. The temperature dependence of the thermal conductivities of all the aluminates studied can be fit to a standard phonon,phonon scattering model, modified to account for a minimum phonon mean free path, in which the difference in behavior is attributed to increased phonon,phonon scattering with the atomic mass of the RE ion. Although a satisfactory parametric fit is obtained, the model does not take into account either the detailed layer structure of the aluminates, consisting of alternating rock-salt and perovskite layers in a natural superlattice structure, or the site preferences of the RE ion. This suggests that further model development is warranted. [source] Effects of rare-earth oxide additions and heat-treatment temperature on the transformation and microstructure of silicon nitridePHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 1 2003Jinhui Dai Abstract In this paper, mixtures of Si3N4 powder with different added amounts of single rare-earth oxide Re2O3 (Re = Ce, Nd, Sm, Eu, Gd, Dy, Er, Yb) were heat treated at 1600,1800 °C and the effects of Re2O3 on the transformation and the microstructure of Si3N4 were investigated. Compared with the original Si3N4 powder, the transformation ratio of the Si3N4 powders obviously increased and the phase transformation finishing temperatures decreased by about 100 °C when different rare-earth oxides were added. When the heat-treatment temperature was 1700 °C, the transformation ratio of the Si3N4 powder was about 100%. When the heat-treatment temperature was 1600 °C and the amount of Re2O3 addition was 3 mol%, an anomalous transformation ratio occurred. In addition, it was found that the transformation ratio of Si3N4 changed periodically with the increase of the atomic number of the lanthanide when the heat-treatment temperature was 1650 °C or less. The SEM image of the Si3N4 powders obtained at 1700 °C indicated that the heavy lanthanide oxides such as Er2O3 and Yb2O3 were very helpful to develop rod-like ,-Si3N4 particles. [source] Effect of convergent beam semiangle on image intensity in HAADF STEM imagesACTA CRYSTALLOGRAPHICA SECTION A, Issue 1 2010Koji Kuramochi In this study, we experimentally and theoretically show that the intensities of bright spots in a spherical aberration (Cs)-uncorrected high-angle annular dark-field (HAADF) scanning transmission electron microscope (STEM) image of [011]-oriented Co3O4, which has two different numbers of Co atoms in the projected atomic columns, are reversed with increasing sample thickness. However, Cs -corrected HAADF STEM images produce intensities that correctly depend on the average number of atoms in the projected atomic columns. From an analysis based on the Bloch-wave theorem, it is found that an insufficient semiangle of the incident convergent beam yields intensities that do not depend on the average atomic number in the atomic columns. [source] Low-angle scattering by cylindrical structuresACTA CRYSTALLOGRAPHICA SECTION A, Issue 1 2010Girija Bhushan Mitra A theory of diffraction at small angles of scattering by a cylindrically constructed structure has been developed and general expressions for two- and three-dimensional cylindrically curved crystallites have been obtained. Modified expressions have been derived for special cases of (a) a single arc of equiangularly spaced identical atoms, (b) several coaxial arcs each having an equal number of equiangularly spaced identical atoms and (c) such arcs arranged at equal distances along the common axis of the arc, including single cylinders and multilayered cylindrical structures. From the expressions obtained, it is possible to measure the magnitudes of the radius of the cylinder, the length of the cylinder, the angular distance between the scattering atoms on each cylindrical arc, their atomic number and the radius of the hole inside each cylindrical structure when a particular tube is considered for a particular purpose or even when predicting the properties required by a nanotube for a particular purpose. [source] Photoluminescence of Uranium(VI): Quenching Mechanism and Role of Uranium(V)CHEMISTRY - A EUROPEAN JOURNAL, Issue 27 2010Satoru Tsushima Dr. Abstract The photoluminescence of uranium(VI) is observed typically in the wavelength range 400,650,nm with the lifetime of several hundreds ,s and is known to be quenched in the presence of various halide ions (case,A) or alcohols (case,B). Here, we show by density functional theory (DFT) calculations that the quenching involves an intermediate triplet excited state that exhibits uranium(V) character. The DFT results are consistent with previous experimental findings suggesting the presence of photoexcited uranium(V) radical pair during the quenching process. In the ground state of uranyl(VI) halides, the ligand contributions to the highest occupied molecular orbitals increase with the atomic number (Z) of halide ion allowing larger ligand-to-metal charge transfer (LMCT) between uranium and the halide ion. Consequently, a larger quenching effect is expected as Z increases. The quenching mechanism is essentially the same in cases,A and B, and is driven by an electron transfer from the quencher to the UO22+ entity. The relative energetic stabilities of the triplet excited state define the "fate" of uranium, so that in case,A uranium(V) is oxidized back to uranium(VI), while in case,B uranium remains as pentavalent. [source] Hydration of Lanthanoid(III) Ions in Aqueous Solution and Crystalline Hydrates Studied by EXAFS Spectroscopy and Crystallography: The Myth of the "Gadolinium Break"CHEMISTRY - A EUROPEAN JOURNAL, Issue 10 2008Ingmar Persson Prof. Abstract The structures of the hydrated lanthanoid(III) ions including lanthanum(III) have been characterized in aqueous solution and in the solid trifluoromethanesulfonate salts by extended X-ray absorption fine structure (EXAFS) spectroscopy. At ambient temperature the water oxygen atoms appear as a tricapped trigonal prism around the lanthanoid(III) ions in the solid nonaaqualanthanoid(III) trifluoromethanesulfonates. Water deficiency in the capping positions for the smallest ions starts at Ho and increases with increasing atomic number in the [Ln(H2O)9,x](CF3SO3)3 compounds with x=0.8 at Lu. The crystal structures of [Ho(H2O)8.91](CF3SO3)3 and [Lu(H2O)8.2](CF3SO3)3 were re-determined by X-ray crystallography at room temperature, and the latter also at 100,K after a phase-transition at about 190,K. The very similar Ln K- and L3 -edge EXAFS spectra of each solid compound and its aqueous solution indicate indistinguishable structures of the hydrated lanthanoid(III) ions in aqueous solution and in the hydrated trifluoromethanesulfonate salt. The mean LnO bond lengths obtained from the EXAFS spectra for the largest ions, La,Nd, agree with estimates from the tabulated ionic radii for ninefold coordination but become shorter than expected starting at samarium. The deviation increases gradually with increasing atomic number, reaches the mean LnO bond length expected for eightfold coordination at Ho, and increases further for the smallest lanthanoid(III) ions, Er,Lu, which have an increasing water deficit. The low-temperature crystal structure of [Lu(H2O)8.2](CF3SO3)3 shows one strongly bound capping water molecule (LuO 2.395(4),Å) and two more distant capping sites corresponding to LuO at 2.56(1),Å, with occupancy factors of 0.58(1) and 0.59(1). There is no indication of a sudden change in hydration number, as proposed in the "gadolinium break" hypothesis. [source] Effect of the Complexant Shape on the Large First Hyperpolarizability of Alkalides Li+(NH3)4M,,CHEMPHYSCHEM, Issue 8 2006Ying-Qi Jing Abstract The effect of complexant shape effect on the first hyperpolarizability ,0 of alkalides Li+(NH3)4M, (M=Li, Na, K) was explored. At the MP2/6-311++G level, Li+(NH3)4M, (M=Li, Na, K) have considerable ,0 values due to excess electrons from chemical doping and charge transfer. By comparison with the alkalides Li+(calix[4]pyrrole)M,, a complexant shape effect in Li+(NH3)4M, is detected. The ,0 values of Li+(NH3)4M, with the "smaller", inorganic, Td -symmetric (NH3)4 complexant are more than four times larger than those of Li+(calix[4]pyrrole)M, with the "larger", organic C4v -symmetric calix[4]pyrrole complexant. The ratios of the ,0 values of Li+(NH3)4M, and Li+(calix[4]pyrrole)M, are 6.57 (M=Li,), 6.55 (M=Na), and 5.17 (M=K). In the Li+(NH3)4M, systems, the NBO charge and oscillator strength are found to monotonically depend on the atomic number of the alkali metal anion. The order of the NBO charges of the alkali anions M, is ,0.667 (M=Li,)>,0.644 (M=Na)>,0.514 (M=K), while the order of the oscillator strengths in the crucial transition is 0.351 (M=Li,)<0.360 (M=Na)<0.467 (M=K). This indicates that complexant shape effects are strong, and consequently the ,0 values of Li+(NH3)4M, are found to be ,0=70,295 (M=Li,)<96,780 (M=Na)<185,805 a.u. (M=K). This work reveals that the use of a high-symmetry complexant is an important factor that should be taken into account when enhancing the first hyperpolarizability of alkalides by chemical doping. [source] Preparation of Lanthanide Hydrides of Nanometric Size by the Catalytic MethodCHINESE JOURNAL OF CHEMISTRY, Issue 11 2002Yin-Heng Fan Abstract Rare-earth metals were hydrogenated in the presence of TICI4 catalyst in tetrahydrofuran (THF) at 45 °C under normal pressure. Transmission electron micrographs showed that the resulting lanthanide hydrides were in the form of nanoparticles. The rate of hydrogenation decreased with increasing atomic number of the rare-earth elements. [source] Binary encounter model for the electron impact K -shell ionization of atomsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 8 2008M. A. R. Patoary Abstract The electron impact K -shell ionization (EIKSI) cross sections on 18 atomic targets, with the atomic numbers 2 , Z , 92, are calculated using a modified version of the binary encounter approximation (BEA) model. The modified BEA (MBEA), which incorporates both ionic and relativistic corrections and is simpler in application than other existing models, is found to be immensely successful in describing the EIKSI data up to the incident energy of 1 GeV. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Bone material quality in transiliac bone biopsies of postmenopausal osteoporotic women after 3 years of strontium ranelate treatmentJOURNAL OF BONE AND MINERAL RESEARCH, Issue 4 2010Paul Roschger Abstract Strontium ranelate (SrR) is a relatively new treatment for osteoporosis. In this study we investigated its potential impact on human bone material quality in transiliac bone biopsies from postmenopausal osteoporotic women treated 3 years with calcium and vitamin D plus either 2,g SrR per day or placebo. Bone mineralization density distribution (BMDD), strontium (Sr) concentration, collagen cross-link ratio, and indentation modulus were analyzed by quantitative backscattered electron imaging, electron-induced X-ray fluorescence analysis, synchrotron radiation induced micro X-ray fluorescence elemental mapping, Fourier transform infrared imaging, and nanoindentation, respectively. The BMDD of SrR-treated patients was shifted to higher atomic numbers (Zmean +1.5%, p,<,.05 versus placebo). We observed Sr being preferentially incorporated in bone packets formed during SrR treatment up to 6% atom fraction [Sr/(Sr,+,Ca)] depending on the SrR serum levels of the individuals (correlation r,=,0.84, p,=,.018). Collagen cross-link ratio was preserved in SR-treated bone. The indentation modulus was significantly decreased in younger versus older bone packets for both placebo- (,20.5%, p,<,.0001) and SrR-treated individuals (,24.3%, p,<,.001), whereas no differences were found between the treatment groups. In conclusion, our findings indicate that after SrR treatment, Sr is heterogeneously distributed in bone and preferentially present in bone packets formed during treatment. The effect of SrR on BMDD seems to be due mainly to the uptake of Sr and not to changes in bone calcium content. Taken together, these data provide evidence that the investigated bone quality determinants at tissue level were preserved in postmenopausal osteoporotic women after 3-year treatment with 2,g SrR per day plus calcium and vitamin D. © 2010 American Society for Bone and Mineral Research [source] TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible moleculesJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 2 2004Xavier Gironés Abstract In this work, an extension of the already studied Topo-Geometrical Superposition Approach (TGSA) is presented. TGSA, a general-purpose, fast, automatic, and user-intuitive three-dimensional molecular alignment procedure, was originally designed to superpose rigid molecules simply based on atomic numbers, molecular coordinates, and connectivity. The algorithm is further developed to enable handling rotations around single bonds; in this way, common structural features, which were not properly aligned due to conformational causes, can be brought together, thus improving the molecular similarity picture of the final alignment. The present procedure, implemented in Fortran 90 and named TGSA-Flex, is deeply detailed and tested over four molecular sets: amino acids, nordihydroguaiaretic acid (NDGA) derivatives, HIV-1 protease inhibitors, and 1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives. TGSA-Flex performance is evaluated by means of computational time, number of superposed atoms (also comparing it with respect to the rigid approach), and index of fit between the compared structures. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 153,159, 2004 [source] ,Mass defect' tags for biomolecular mass spectrometryJOURNAL OF MASS SPECTROMETRY (INCORP BIOLOGICAL MASS SPECTROMETRY), Issue 8 2003Michael P. Hall Abstract We present a new class of ,mass defect' tags with utility in biomolecular mass spectrometry. These tags, incorporating element(s) with atomic numbers between 17 (Cl) and 77 (Ir), have a substantially different nuclear binding energy (mass defect) from the elements common to biomolecules. This mass defect yields a readily resolvable mass difference between tagged and untagged species in high-resolution mass spectrometers. We present the use of a subset of these tags in a new protein sequencing application. This sequencing technique has advantages over existing mass spectral protein identification methodologies: intact proteins are quickly sequenced and unambiguously identified using only an inexpensive, robust mass spectrometer. We discuss the potential broader utility of these tags for the sequencing of other biomolecules, differential display applications and combinatorial methods. Copyright © 2003 John Wiley & Sons, Ltd. [source] Electronic structure and magnetic properties of Fe3C with 3d and 4d impuritiesPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 6 2007I. R. Shein Abstract We study the electronic structure, formation energies, and magnetic properties of cementite Fe3C doped by 3d and 4d transition metals (TM) by means of first-principles calculations. All TM elements demonstrate a preference for the substitution of the general iron position in Fe3C. We predict that early elements (Sc, Ti, V, Cr, Zr, and Nb) stabilize the cementite, while the end elements (Ni, Cu, Pd, and Ag) in the TM series sharply destabilize it. The magnetic properties of impurity atoms are found to depend strongly on their atomic numbers and the trends to ferromagnetic or antiferromagnetic coupling of impurities with Fe atoms in Fe3C coincide with the magnetic behavior of these impurities in Fe. The physical reason is a similar location of the Fermi level in the pseudogap of spin-down and almost filled spin-up Fed states in both Fe3C and Fe. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Extended dynamical HAADF STEM image simulation using the Bloch-wave methodACTA CRYSTALLOGRAPHICA SECTION A, Issue 4 2006Takashi Yamazaki An extended method is proposed for the precise simulation of high-angle annular dark-field (HAADF) scanning transmission electron-microscope (STEM) images for materials containing elements with large atomic numbers and for thick specimens. The approach combines a previously reported method utilizing two kinds of optical potential [Watanabe, Yamazaki, Hashimoto & Shiojiri (2001). Phys. Rev. B, 64, 115432] with a representation of a crystal sliced into multiple layers. The validity of the method is demonstrated by simulated images for elements with the diamond structure (Si, Ge and ,-Sn) and for the perovskite BaTiO3. [source] | ||||||||||||||||