scholarly journals Real-space pseudopotential method for computing the vibrational Stark effect

2016 ◽  
Vol 145 (17) ◽  
pp. 174111 ◽  
Author(s):  
Benjamin F. Garrett ◽  
Ido Azuri ◽  
Leeor Kronik ◽  
James R. Chelikowsky
Keyword(s):  
Stark Effect ◽  
Real Space ◽  
Pseudopotential Method

Real-space pseudopotential method for computing the electronic properties of periodic systems

2004 ◽  
Vol 69 (7) ◽  
Author(s):  
M. M. G. Alemany ◽  
Manish Jain ◽  
Leeor Kronik ◽  
James R. Chelikowsky
Keyword(s):  
Electronic Properties ◽  
Real Space ◽  
Pseudopotential Method ◽  
Periodic Systems

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

2008 ◽  
Vol 78 (7) ◽  
Author(s):  
Amir Natan ◽  
Ayelet Benjamini ◽  
Doron Naveh ◽  
Leeor Kronik ◽  
Murilo L. Tiago ◽  
...  
Keyword(s):  
First Principles ◽  
Real Space ◽  
Pseudopotential Method ◽  
Periodic Systems ◽  
First Principles Calculations

High-resolution structure determination by ALCHEMI

1983 ◽  
Vol 41 ◽  
pp. 178-181 ◽  
Author(s):  
Peter G. Self ◽  
Peter R. Buseck
Keyword(s):  
Site Occupancy ◽  
Real Space ◽  
Unit Cell ◽  
Bragg Angle ◽  
Electron Current ◽  
High Resolution Structure ◽  
Beam Incident ◽  
Crystallographic Planes ◽  
Electron Beam Incident ◽  
Resolution Structure

ALCHEMI (Atom Location by CHanneling Enhanced Microanalysis) enables the site occupancy of atoms in single crystals to be determined. In this article the fundamentals of the method for both EDS and EELS will be discussed. Unlike HRTEM, ALCHEMI does not place stringent resolution requirements on the microscope and, because EDS clearly distinguishes between elements of similar atomic number, it can offer some advantages over HRTEM. It does however, place certain constraints on the crystal. These constraints are: a) the sites of interest must lie on alternate crystallographic planes, b) the projected charge density on the alternate planes must be significantly different, and c) there must be at least one atomic species that lies solely on one of the planes.An electron beam incident on a crystal undergoes elastic scattering; in reciprocal space this is seen as a diffraction pattern and in real space this is a modulation of the electron current across the unit cell. When diffraction is strong (i.e., when the crystal is oriented near to the Bragg angle of a low-order reflection) the electron current at one point in the unit cell will differ significantly from that at another point.

An Image Reconstruction System Applied to High Voltage Microscopy

1975 ◽  
Vol 33 ◽  
pp. 292-293
Author(s):  
D. E. Johnson
Keyword(s):  
High Voltage ◽  
Prior Information ◽  
Block Diagram ◽  
Three Dimensional ◽  
Real Space ◽  
Two Dimensional ◽  
Efficient Manner ◽  
Fourier Methods ◽  
Tilt Series ◽  
Methods Of Reconstruction

Increased specimen penetration; the principle advantage of high voltage microscopy, is accompanied by an increased need to utilize information on three dimensional specimen structure available in the form of two dimensional projections (i.e. micrographs). We are engaged in a program to develop methods which allow the maximum use of information contained in a through tilt series of micrographs to determine three dimensional speciman structure.In general, we are dealing with structures lacking in symmetry and with projections available from only a limited span of angles (±60°). For these reasons, we must make maximum use of any prior information available about the specimen. To do this in the most efficient manner, we have concentrated on iterative, real space methods rather than Fourier methods of reconstruction. The particular iterative algorithm we have developed is given in detail in ref. 3. A block diagram of the complete reconstruction system is shown in fig. 1.

Correlation averaging of two-dimensional crystals: basic strategy and refinements

1986 ◽  
Vol 44 ◽  
pp. 136-139
Author(s):  
W. Baumeister ◽  
R. Rachel ◽  
R. Guckenberger ◽  
R. Hegerl
Keyword(s):  
Low Dose ◽  
Signal To Noise Ratio ◽  
Real Space ◽  
Fourier Domain ◽  
Two Dimensional ◽  
Signal To Noise ◽  
Unit Cells ◽  
Lateral Displacements ◽  
Established Technique ◽  
Crystalline Array

IntroductionCorrelation averaging (CAV) is meanwhile an established technique in image processing of two-dimensional crystals /1,2/. The basic idea is to detect the real positions of unit cells in a crystalline array by means of correlation functions and to average them by real space superposition of the aligned motifs. The signal-to-noise ratio improves in proportion to the number of motifs included in the average. Unlike filtering in the Fourier domain, CAV corrects for lateral displacements of the unit cells; thus it avoids the loss of resolution entailed by these distortions in the conventional approach. Here we report on some variants of the method, aimed at retrieving a maximum of information from images with very low signal-to-noise ratios (low dose microscopy of unstained or lightly stained specimens) while keeping the procedure economical.

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