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       SEMINAR OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
        Institute for Computational Sciences and Informatics
		CSI 929  (http://science.gmu.edu/physics)
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First Principles "APW" Method and the Band Structure Computational Package
 
			    Brahim Akdim
		Laboratory for Computer Design of Materials
	   Institute for Computational Sciences and Informatics 
			George Mason University 

Based on the " AUGMENTED PLANE WAVE METHOD" proposed by Slater (1937 ), for
calculating the energy-band problem in a periodic solid, I have calculated 
the density of states (DOS), Fermi Energy, and  lattice parameters
of the following elements and compounds : Vanadium Carbide (VC), Titanium 
Carbide (TiC) and TitaniumVanadium (TiV) in the CsCl and NaCl structures.   
In addition I have done calculations for and Vanadium and Titanium in the
fcc and bcc structures. By using graphs of Total energy .vs. unit cell 
volume and of DOS .vs.Eigenenergies we can predict the material structure 
and its stability.

A great effort was put to reduce the amount of  work in doing the band 
structure calculations,  by creating a computational package that has several 
Fortran codes and script-files to update the input files fed to the APW program 
and to keep track of the energy convergence for each lattice constant.  Other 
code was designed to do the interpolation of the data to for its graphical 
analysis.  

	
                         Monday , February 5 1996
                                  5:00 pm
                          Room 206, Science & Tech. I
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