O K-energy loss near-edge structure change induced by tantalum impurity in monoclinic hafnium oxide.

The present paper reports the energy loss near-edge structure (ELNES) study of monoclinic HfO2 (m-HfO2) and tantalum doped m-HfO2 (Ta0.1Hf0.9O2) thin films prepared by radio frequency magnetron co-sputtering method. A change in the O K-ELNES spectra was observed as the amount of dopant increases. In order to precise the common features and the differences as a function of Ta defect nature (substitutional or interstitial) in HfO2, the O K-ELNES were commented with respect to density functional theory calculations implemented in Vienna ab initio simulation package code. The calculated Ta doped HfO2 band structure showed that substitutional tantalum is the dominant defect and the spectral differences between doped and non-doped HfO2 are mainly originated from the change in the local cation distribution around the oxygen atoms. [ABSTRACT FROM AUTHOR]