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||Cluster calculations on alloys
||Annual Research Report
||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
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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