Electronic structures and magnetic properties of Zn-doped colossal magnetoresistance materials Fe1−xZnxCr2S4

The electronic structures and magnetic properties of Fe1 − xZnxCr2S4 (x=0.0,0.5,0.75,1.0) have been studied within the generalized gradient approximation (GGA) and GGA+U schemes. The calculated results reveal that with increasing Zn content the cell volume shrinks slightly; the system changes from ferrimagnetism to antiferromagnetism. The materials were found to be semiconductor in the compositional range of 0⩽x⩽0.5 and insulator in 0.75⩽x⩽1.0. Our calculations reveal that the semiconducting ground state for FeCr2S4 is both the Jahn-Teller effect and the Coulomb correlation effect. The calculated results for the magnetic phase transition are in a good agreement with experiments.