Density functional study of CaN monolayer on Si(001)

In this work, the first-principles computations are performed to study the structural and magnetic properties of CaN/Si(001) interface. Bulk CaN in the zinc-blonde (ZB) structure is argued to be an ionic magnetic compound with a total spin moment of 1 mu(B) per formula unit, originated from the p electrons of N ions. Various interface configurations of a ZB CaN monolayer on Si (001) surface are investigated and the lowest energy and the highest spin polarized interfaces are extracted. Then the minimum energy path between the lowest energy and the highest spin polarized interfaces are calculated by using the nudged elastic band method and it is argued that both these systems are unstable toward a nonmagnetic interface with a rock-salt arrangement of Ca and N atoms. (C) 2015 Elsevier B.V. All rights reserved.