Abstract
The electronic structures and magnetic properties of Fe 1 − x Zn x Cr 2S 4 ( 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 FeCr 2S 4 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.
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