All-electron CI calculations of 3d transition-metal L(2,3) XANES using zeroth-order regular approximation for relativistic effects.

Abstract

X-ray-absorption near-edge structures (XANES) at 3d transition-metal (TM) L(2,3) edges are computed using the all-electron configuration interaction (CI) method. Slater determinants for the CI calculations are composed of molecular orbitals obtained by density functional theory (DFT) calculations of model clusters. Relativistic effects are taken into… (More)
DOI: 10.1088/0953-8984/21/10/104209

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