Short-Range Order Full Multiple Scattering Approach to the Polarized Iodine L1-Edge XANES of IBr Doped in trans-Polyacetylene

1988 ◽  
Vol 57 (1) ◽  
pp. 320-328 ◽  
Author(s):  
Takashi Fujikawa ◽  
Kouji Tashiro ◽  
Wolfgang Krone ◽  
Gunter Kaindl
1986 ◽  
Vol 55 (11) ◽  
pp. 4090-4102 ◽  
Author(s):  
Takashi Fujikawa ◽  
Hiroaki Oizumi ◽  
Hiroyuki Oyanagi ◽  
Madoka Tokumoto ◽  
Haruo Kuroda

1986 ◽  
Vol 55 (11) ◽  
pp. 4074-4089 ◽  
Author(s):  
Takashi Fujikawa ◽  
Hiroaki Oizumi ◽  
Hiroyuki Oyanagi ◽  
Madoka Tokumoto ◽  
Haruo Kuroda

1989 ◽  
Vol 58 (8) ◽  
pp. 2962-2967 ◽  
Author(s):  
Kazuo Yamasaki ◽  
Takashi Fujikawa ◽  
Shun-ichi Nakai

1994 ◽  
Vol 364 ◽  
Author(s):  
Yang Wang ◽  
G. M. Stocks ◽  
D.M.C. Nicholson ◽  
W. A. Shelton ◽  
E. L. Hines ◽  
...  

AbstractTotal energy calculations for Ni-rich ß′-phase NiAl have been performed using the large system multiple scattering (LSMS) method. The large samples used to model the alloys involved up to 128 atoms per cell, and were constructed to have the experimental short range order (SRO) parameters. Both short range ordering and charge transfer effects are automatically taken into account in the calculation. The calculated formation energies of both stoichiometric and non-stoichiometric compounds are in excellent agreement with experiment.


1998 ◽  
Vol 08 (PR2) ◽  
pp. Pr2-175-Pr2-178 ◽  
Author(s):  
G. T. Pérez ◽  
F. H. Salas ◽  
R. Morales ◽  
L. M. Álvarez-Prado ◽  
J. M. Alameda

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