Matches in SemOpenAlex for { <https://semopenalex.org/work/W2044317816> ?p ?o ?g. }
- W2044317816 abstract "The electrical and magnetic properties of manganese ferrite $({mathrm{MnFe}}_{2}{mathrm{O}}_{4})$ are calculated with the density-functional theory (DFT) method for both normal and inverse spinel structures. The exchange functional is chosen to be a mixture of Becke exchange and Fock exchange with variable weight (w). The exchange integrals ${J}_{mathrm{AB}}$ (the exchange integral between the nearest-neighbor A and B sites) and ${J}_{mathrm{BB}}$ (the exchange integral between nearest-neighbor B sites) are calculated by substituting the total energies of different magnetic ground states into the Heisenberg model. The calculated value of ${J}_{mathrm{AB}}$ is in agreement with the experimental values measured by neutron diffraction and NMR. Also, the parameters U (Coulomb repulsion energy), ensuremath{Delta} (charge-transfer energy), and ${E}_{G}$ (band gap) are extracted from the density of states (DOS) and plotted versus w. Our calculated band gap shows that ${mathrm{MnFe}}_{2}{mathrm{O}}_{4}$ is a complex insulator, in contrast to previous local spin-density approximation and generalized gradient approximation calculations, which showed it to be half metallic." @default.
- W2044317816 created "2016-06-24" @default.
- W2044317816 creator A5049785420 @default.
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- W2044317816 date "2002-11-18" @default.
- W2044317816 modified "2023-10-03" @default.
- W2044317816 title "Calculation of exchange integrals and electronic structure for manganese ferrite" @default.
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- W2044317816 doi "https://doi.org/10.1103/physrevb.66.184420" @default.
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