Theory Department
Max Planck Institute of Microstructure Physics
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Tarafder, K., Chakrabarti, A., Saha, K. K., Mookerjee, A.

Effect of short-range order on the electronic structure and optical properties of the CuZn alloys: An augmented space approach
Physical Review B 74, (14),pp 144204/1-10 (2006)
In this work we have combined the generalized augmented space method introduced by one of us with the recursion methood of [Haydock and Te, Phys. Rev. B 49, 10845 (1994)](GASR), within the framework of the local density functional based linear muffin-tin orbital basis (TB-LMTO). Using this we have studied the effect of short-range ordering and clustering on the density of states, optical conductivity, and reflectivity of 50-50 CuZn alloys. Our results are in good agreement with alternative techniques. We argue that the TB-LMTO-GASR is a feasible, efficient, and quantitatively accurate computational technique for the study of environmental effects in disordered binary alloys.

TH-2006-36