Abstract
We have studied the structural, electronic and half-metallic ferromagnetic properties of Ga1−x Cr x As compounds at dopant concentrations x = 0.25, 0.125 and 0.0625. First principle calculations based on density functional theories as implemented in SIESTA code using LDA + U (local density approximation + U) as exchange correlation potential have been used to study the properties of these compounds. Here, U is the Hubbard’s parameter. The calculated results predict that Cr-doped GaAs diluted magnetic semiconductors exhibit half-metallic properties at different concentrations, in which Cr atoms form deep levels in forbidden energy gap. The results also predict that with increase of fraction of Cr atoms, half-metallic energy band gap of Ga1−x Cr x As decreases. Total magnetic moment of these compounds is due to Cr states, and also p–d hybridization between Ga-p and Cr-d induces small magnetic moment on nonmagnetic atoms (Ga and As) for all concentrations.
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We acknowledge SIESTA group for computational code and HPCC facility at Department of Physics, Panjab University, Chandigarh for computational support.
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Rani, A., Kumar, R. Emergence of half-metallic ferromagnetism in Ga1−x Cr x As. Appl. Phys. A 122, 747 (2016). https://doi.org/10.1007/s00339-016-0270-x
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DOI: https://doi.org/10.1007/s00339-016-0270-x