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/content/aip/journal/adva/5/10/10.1063/1.4935092
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/content/aip/journal/adva/5/10/10.1063/1.4935092
2015-10-29
2016-12-05

Abstract

The accuracy of a single -orbital representation of Cu towards enabling multi-thousand atom calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one -orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms.

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