Unified Model of the Insulator-Metal Transition in Ti2O3 and the High-Temperature Transition in V2O3.
MASSACHUSETTS INST OF TECH LEXINGTON LINCOLN LAB
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A unified band-crossing model of the insulator-metal transition in Ti2O3 and the high-temperature transition in V2O3 is presented. The model is based on a Hartree-Fock free-energy calculation including electron-electron Coulomb energy, elastic energy, and band-electron entropy, and taking into account the partial overlap of e sub gpi bonding and anti-bonding bands. The model calculation is applied to a description of the behavior of lattice parameters, specific heat, Raman frequencies, sound velocity, and magnetic susceptibility through the transition temperature in Ti2O3 and V2O3. The calculated properties of Ti2O3 are found to be at best only in qualitative agreement with experiment, and in the case of the magnetic susceptibility, in serious disagreement. On the other hand, the model predictions are nearly quantitatively correct for many of the properties of V2O3. The Knight shift and nuclear spin relaxation rate of 51V in V2O3 are treated, and found to agree well with experiment.
- Solid State Physics