A computational study on magnetic effects of Zn1−xCrxOZn1−xCrxO type diluted magnetic semiconductor

•Zn1−x CrxO DMS has modeled as a thin film on a glass like substrate.•FM emerges by increasing ratios up to x=0.15; then it gradually vanishes above x=0.15.•Exchange splitting revealed the strength of exchange interaction via band structure.•FM is originated from exchange interaction rather than long-range interactions.

Diluted magnetic semiconductors (DMS) have been intensely investigated both experimentally and theoretically in recent years. In spite of large body of studies to have a better understanding on working principles of devices based on DMS materials and taking a detailed control during fabrication process, nature of the system remains largely unknown. It is proposed that dominant contribution to DMS Hamiltonian is originated from ferromagnetic interaction between antiferromagnetic Cr+3 and its nearest neighbors rather than long-range interactions which commonly reported. In the light of experimental data obtained from literature, we simulated Zn1−xCrxOZn1−xCrxO wurtzite thin film based on Metropolis algorithm and Markov Chain Monte Carlo (MC–MC) method as realistic as possible. We found that the soft ferromagnetic behaviour of Zn1−xCrxOZn1−xCrxO thin film emerges by increasing doping ratios up to 15% (x=0.15), then it gradually vanishes above 15% (x=0.15) at room temperature. Results obtained here was found to be highly consistent with experimental studies.

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