Abstract
The Fe-deficient troilite phase of the composition range between FeS1.00and FeS1.40was investigated in terms of the phase equilibrium, the crystal structure, and the electronic states. The Fe-vacancy relaxes the Fe3-cluster in the troilite structure. The vanadium impurity closes the Fe3-clusters in face to face manner. The electronic state modification of the idealized troilite FeS by the Fe-vacancy formation and the vanadium impurity substitution are calculated by DV-Xαcluster method to discuss the deficient troilite phase.
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