Structural, electronic and magnetic properties of single transition-metal adsorbed BN sheet: A density functional study

► The most stable structure of Fe and Mn on BN sheet is different using LSDA and GGA. ► Charge transfer from 4s states into 3d states determines the magnetic moment of TM. ► Spin polarization except for Ni adsorbed systems reaches 100% at Fermi level or HOMO.