Atomic and electronic structure of the CoFeB/MgO interface from first principles

First-principles calculations of the atomic and electronic structure of crystalline CoFeB/MgO/CoFeB magnetic tunnel junctions (MTJs) are performed to understand the effect of B on spin-dependent transport in these junctions. The authors find that it is energetically favorable for B atoms to reside at the crystalline CoFeB/MgO interface rather than remain in the bulk of the crystalline CoFeB electrode. The presence of B at the interfaces is detrimental to tunneling magnetoresistance (TMR) because it significantly suppresses the majority-channel conductance through states of Delta(1) symmetry. Preventing B segregation to the interfaces during annealing should result in an enhanced TMR in CoFeB/MgO/CoFeB MTJs. (c) 2006 American Institute of Physics.