2013
DOI: 10.1016/j.jmmm.2012.09.016
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Quantum mechanical method for estimating ionicity of spinel ferrites

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Cited by 41 publications
(21 citation statements)
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“…Taking into account the requirement that a portion of the O ions be O 1-anions, our group investigated the magnetic structure and cation distributions for several series of spinel ferrites [34][35][36][37][38][39][40][41][42][43] using a quantum mechanical potential barrier model, in which the second and third ionization energies of the cations were used to calculate the probabilities presented different cations. 44 In the process of these research, we also developed an O2p itinerant electron model, 34 and found that using these models to replace the SE and DE models, the magnetic structures of not only Co, Ni, Cu doped spinel ferrites could be explained, but also those of the Cr, [36][37][38][39]42 Mn 34,40 and Ti 41 doped spinel ferrites, for which there have been many ongoing disputes regarding the cation distributions.…”
Section: O2p Itinerant Electron Modelmentioning
confidence: 99%
“…Taking into account the requirement that a portion of the O ions be O 1-anions, our group investigated the magnetic structure and cation distributions for several series of spinel ferrites [34][35][36][37][38][39][40][41][42][43] using a quantum mechanical potential barrier model, in which the second and third ionization energies of the cations were used to calculate the probabilities presented different cations. 44 In the process of these research, we also developed an O2p itinerant electron model, 34 and found that using these models to replace the SE and DE models, the magnetic structures of not only Co, Ni, Cu doped spinel ferrites could be explained, but also those of the Cr, [36][37][38][39]42 Mn 34,40 and Ti 41 doped spinel ferrites, for which there have been many ongoing disputes regarding the cation distributions.…”
Section: O2p Itinerant Electron Modelmentioning
confidence: 99%
“…(i) There is certain probability of 2p electrons with opposite spin directions being found in the outer orbit of the oxygen anions, taking into account the ionicity [24,27]. The O2p electrons serve as the intermedium for itinerant 3d electrons passing between cations.…”
Section: Magnetic Property Analysismentioning
confidence: 99%
“…x s s-10 K (Am 2 /kg) s s-300 K (Am 2 /kg) μ exp (μ B /formula) On the basis of the MOIF model, we estimated the cation distributions in the samples Cr x Fe 3 À x O 4 (0.0rx r1.0) [17], Cr x Co 1 À x Fe 2 O 4 (0.0 rx r1.0) [18], Cu x1 Cr x2 Fe 3 À x1 À x2 O 4 (0.0 rx 1 r0.284 with 1.04 Zx 2 Z0.656) [19], Cr x Ni 1 À x Fe 2 O 4 (0.0 rx r0.3) [20] and Ni 0.68 À 0.8x Ti x Fe 2.32 À 0.2x O 4 (0 r xr0.312) [21], by fitting the magnetic moments of the samples measured at 10 K, using the QMPB method [22][23][24][25]. In the fitting process, there are four important factors that affect the cation distributions in spinel ferrites doped with magnetic cations: (i) the cation ionization energy and the distance between neighboring cations and anions; (ii) the Pauli repulsion energy of the electron cloud between neighboring cations and anions; (iii) the tendency toward charge density balance, and (iv) the ionicity of the oxides.…”
Section: Magnetic Property Analysismentioning
confidence: 99%
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