Electronic structure of Ca3AuN

Boc̆a, R.; Kniep, R.

doi:10.1016/0038-1098(93)90231-B

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Electronic structure of Ca₃AuN

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Boc̆a, R., & Kniep, R. (1993). Electronic structure of Ca₃AuN. Solid State Communications, 88(5), 391-394. doi:10.1016/0038-1098(93)90231-B.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-B8E4-5

Abstract

The electronic structure of Ca3AuN has been studied by the quasirelativistic and relativistic variants of the CNDO/1 method. The calculated valence molecular orbitals for two clusters of the composition {(Ca3AuN)9}2 and {(Ca3AuN)9}4 have been used to generate the density of state (DOS) functions. The projected Au (d) DOS spans only the occupied levels so that the gold atoms behave like d10 systems in this compound. The first excitation energy serves as a better estimate of the ''energy gap'' in this material.