First Principle Study on Mn-Doped Ceria with Different Doping Concentration

Zhi Guo Yan; Tong Jun Zhu; Ai Guo Xuan; Yuan Xin Wu

doi:10.4028/www.scientific.net/AMR.712-715.541

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 712-715First Principle Study on Mn-Doped Ceria with...

First Principle Study on Mn-Doped Ceria with Different Doping Concentration

Abstract:

First-principle software bundle based on the density functional theory (DFT) is used to investigate pure CeOB_2B and Mn-doped CeOB_2B with different doping concentration. The structural model of CeOB_2B crystal is constructed and geometrically optimized, the electron density of states and band structure calculated. The results are as follows: the valence band top of CeOB_2B is made up with O2p and Ce5d states, and the existence of 4f unoccupied molecular orbital of CeOB_2B facilitates the electronic storage. The theoretical calculation models of Mn-doped CeOB_2B with different concentration are constructed and calculated, including 2*1*1, 2*2*1 and 2*2*2 supercell models. After CeOB_2B is doped, hybridization happens between 4s orbitals of Mn atoms and 2p orbital of O atoms, resulting in 4s orbitals of Mn atoms lose electrons.Moreover, Mn atom is electron donor and O atoms is the electron acceptor. As the doping concentration decreases, the formation energy also decreases.And a smaller formation energy leads to a more stable structure.

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Periodical:

Advanced Materials Research (Volumes 712-715)

Pages:

541-545

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.712-715.541

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Online since:

June 2013

Authors:

Zhi Guo Yan, Tong Jun Zhu, Ai Guo Xuan, Yuan Xin Wu

Keywords:

CeO₂, Doped, First-Principle, Mn

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