Quantum mechanical method for estimating ionicity of spinel ferrites

Autor:	Guide Tang, X. Hou, W. H. Qi, R.R. Bian, D.H. Ji, Z.Z. Li, Q.J. Han, S.R. Liu
Rok vydání:	2013
Předmět:	Materials science Spinel Analytical chemistry Crystal structure engineering.material Condensed Matter Physics Electronic Optical and Magnetic Materials Spinel ferrite Magnetization Density of states engineering Ion distribution Density functional theory Quantum
Zdroj:	Journal of Magnetism and Magnetic Materials. 326:197-200
ISSN:	0304-8853
DOI:	10.1016/j.jmmm.2012.09.016
Popis:	The ionicity (0.879) of cubic spinel ferrite Fe 3 O 4 has been determined, using both experimental magnetization and density of state calculations from the density functional theory. Furthermore, a quantum mechanical estimation method for the ionicity of spinel ferrites is proposed by comparing the results from Phillips' ionicity. On the basis of this, ionicities of the spinel ferrites M Fe 2 O 4 ( M =Mn, Fe, Co, Ni, Cu) are calculated. As an application, the ion distribution at (A) and [B] sites of (A)[B] 2 O 4 spinel ferrites M Fe 2 O 4 ( M =Fe, Co, Ni, Cu) are calculated using current ionicity values.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::35a123f7e817099f1a8d59e32d7e0e7a https://doi.org/10.1016/j.jmmm.2012.09.016 Zobrazit plný text záznamu Full Text from ScienceDirect