Structural, magnetic, electronic and optical properties of iron cluster (Fe6) decorated boron nitride sheet

By using ab initio density functional theory, structural, electronic, magnetic and optical properties of Fe6 cluster adsorbed on the surface of a boron nitride sheet are studied. We found that nitrogen and boron atoms of boron nitride sheet around Fe cluster have small magnetic moments, where their directions for nitrogen atoms are anti-parallel while for boron atoms are parallel to the Fe cluster magnetic moment. Close to Fe cluster, the boron nitride sheet locally became a half metallic system with 100% polarization while far from Fe cluster it is remains semiconductor. The entire system is a half metallic system. Our optical calculations for the interband transitions case show that Fe cluster creates quantum states inside of boron nitride sheet semiconducting gap, this leads to increasing optical absorption of the system. Since the system is half metallic hence the interband transition contributions are not negligible, by consider this the system optical properties completely changed.