A computer program for symmetry adaptation of electronic states in crystals

2009 ◽  
Vol 5 (S5) ◽  
pp. 569-578 ◽  
Author(s):  
Esko Blokker ◽  
Stig Flodmark
Keyword(s):  
Computer Program ◽  
Electronic States ◽  
Symmetry Adaptation

A general computer program for the extended plate overlap algorithm

1978 ◽  
Vol 48 ◽  
pp. 287-293 ◽  
Author(s):  
Chr. de Vegt ◽  
E. Ebner ◽  
K. von der Heide
Keyword(s):  
Computer Program ◽  
Simultaneous Determination ◽  
General Computer Program ◽  
General Computer

In contrast to the adjustment of single plates a block adjustment is a simultaneous determination of all unknowns associated with many overlapping plates (star positions and plate constants etc. ) by one large adjustment. This plate overlap technique was introduced by Eichhorn and reviewed by Googe et. al. The author now has developed a set of computer programmes which allows the adjustment of any set of contemporaneous overlapping plates. There is in principle no limit for the number of plates, the number of stars, the number of individual plate constants for each plate, and for the overlapping factor.

Structures and crystallization of vacuum-deposited amorphous Se and Sb films

1990 ◽  
Vol 48 (4) ◽  
pp. 140-141
Author(s):  
Makoto Shiojiri ◽  
Toshiyuki Isshiki ◽  
Tetsuya Fudaba ◽  
Yoshihiro Hirota
Keyword(s):  
Monte Carlo ◽  
Electron Microscope ◽  
Monte Carlo Method ◽  
Computer Program ◽  
Radial Distribution ◽  
Film Formation ◽  
Amorphous State ◽  
Two Dimensional ◽  
Amorphous Films ◽  
Binding Condition

In hexagonal Se crystal each atom is covalently bound to two others to form an endless spiral chain, and in Sb crystal each atom to three others to form an extended puckered sheet. Such chains and sheets may be regarded as one- and two- dimensional molecules, respectively. In this paper we investigate the structures in amorphous state of these elements and the crystallization.HRTEM and ED images of vacuum-deposited amorphous Se and Sb films were taken with a JEM-200CX electron microscope (Cs=1.2 mm). The structure models of amorphous films were constructed on a computer by Monte Carlo method. Generated atoms were subsequently deposited on a space of 2 nm×2 nm as they fulfiled the binding condition, to form a film 5 nm thick (Fig. 1a-1c). An improvement on a previous computer program has been made as to realize the actual film formation. Radial distribution fuction (RDF) curves, ED intensities and HRTEM images for the constructed structure models were calculated, and compared with the observed ones.

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Electronic States near the Fermi Level in the Antiferromagnetic and Ferromagnetic Spinels of Zn 1− x Cu x Cr 2 Se 4 ; 0.0 ≤ x ≤ 1.0

2002 ◽  
Vol 75 (4-5) ◽  
pp. 359-371
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
M. Yoshimura ◽  
H. Fujii ◽  
Jae-Young Choi ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic States
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