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Authors : Vasvári,Béla;Lahdeniemi,Matti;Márk,Géza
Title : Cluster calculations on alloys
Institution : DESY
Address : Hamburg
Kind : Annual Research Report
PubDateYear : 1985
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Keywords : TOP_Misc;YEAR_Before1998;W_Theory;W_NiP
Notes :
Abstract : Transition metal-metalloid systems are well-known for their glass-forming ability. A reliable knowledge of the electronic structure is necessary for an understanding of various physical properties of amorphous alloys of which the structural short-range order is one of the most important one. It is also obvious that short-range order may be related to the chemical bonding and interaction of the constituent atoms. It is the main aim of the present study to explore the electronic structure of metal-metalloid alloys and to look effects, including the surface after crystallization under optimum conditions of sample assessment for the developed calculation methods of total and partial densities of states simulating possible short-range orders of amorphous alloys. Two calculation methods have been implemented to calculate the cluster Green function in muffin-tin approximation; DOS is derived from this function. The careful choice for the input potential is demanded because both of the above calculation methods are not self-consistent ones. The cluster-LCPA method was earlier applied for amorphous Ti-Cu alloys. The results of the present calculations show the quality of above methods and the actual application will be Ni3P metal-metalloid system. The interpretation of the electronic structure will be based on the combination of ARUPS (total DOS), KES (site-projected partial DOS) and partial/total DOS distributions from cluster calculations.
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