Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Rowlands, D. A., Ernst, A., Györffy, B. L., Staunton, J. B.

Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects
Physical Review B 73, (16),pp 165122/1-18 (2006)
For many years, density-functional-based calculations for the total energies of substitutionally disordered alloys have been based upon the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA). However, as a result of the single-site nature of the KKR-CPA, such calculations do not take into account important local environmental effects such as charge correlations (the Madelung energy) and chemical short-range order (SRO). Here the above approach is generalized by combining the recently developed Korringa-Kohn-Rostoker nonlocal coherent-potential approximation with density functionl theory, showing how these effects may be systematically taken into account. As a first application of the theory, total energy calculations for the bcc CU50Zn50 solid solution are presented, showing how the total energy varies as a function of SRO. The fcc Cu60Pd40 and Cu77Ni23 systems are also investigated.

TH-2006-20