Zhuangzhi Li

Quantum-mechanical method for estimating ion distributions in spinel ferrites

A quantum-mechanical method for estimating the cation distribution in spinel ferrites is proposed, by which the ionization energy of the cations and the Pauli repulsion energy is considered, together with the magnetic ordered energy and the tendency toward charge density balance. Using this method, not only can the difference between the observed and the traditional theoretical magnetic moments of the spinel structure ferrites MFe2O4 (M=Mn,Fe,Co,Ni,Cu) be explained, but also the dependence of the magnetic moments of the ferrites M1−xZnxFe2O4 (M=Mn,Fe,Co,Ni,Cu) on the doping level x can be fitted.

Influence of cohesive energy on unit cell volume of perovskite manganites La1−xMxMnO3

Ionic size is considered to be an important factor influencing the unit cell volume of manganites with an ABO3 structure. For La1−xSrxMnO3, however, although the average effective ion radius of all cations taken together increases with increasing x, the unit cell volume decreases for x<0.5. In the case of La1−xNaxMnO3, the unit cell volume reaches a minimum when x=0.3. Up to now, no satisfactory explanation of these phenomena has been found. In this letter, an explanation based on the ionic cohesive energy with a small additional metallic cohesive energy is described.

Behavior of Mn2+ in perovskite manganites with nominal composition La0.6−xNdxSr0.1MnO3

The fact that there are Mn2+ at the A sites in the ABO3 perovskite phase of manganites with the nominal composition La0.6−xNdxSr0.1-MnO3 showed by detailed experimental study and theoretical calculations. The magnetic moments of these Mn2+ are antiparallel to those of the Mn ions at the B sites. The content of the Mn2+ increases as the average ionic radius, 〈rA〉, of the ions at A sites decreases, resulting in the experimentally observed phenomenon that the content of the Mn3O4 phase in the manganites decreases with decreasing 〈rA〉.