First-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interface

Abstract

In this work we investigate the CoO(111)/Ni(111) interface by first-principles calculations, focusing on its structure and stability. To satisfy the approximate 5:6 ratio of the CoO and Ni lattice constants, we construct a supercell with 5 × 5 Co (O) and 6 × 6 Ni atoms per layer in the bulk regions. For the interface Ni layer and the adjacent Ni layer we consider different configurations and study the binding energy. We show for an ideal CoO interface terminated by 5 × 5 O atoms that the structure is more stable if there are 5 × 5 Ni atoms next to it instead of 6 × 6 as in the bulk. In addition, we observe that a transition layer with 31 or 33 Ni atoms located between the interface 5 × 5 Ni and bulk 6 × 6 Ni layers (which partially reflects the structures of both these layers) enhances the stability of the CoO/Ni interface. The electronic and magnetic modifications induced by the interface formation are discussed.

Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation

“…Consequently, the shapes and lattice constants of two phases are identical, which are widely accepted in previous literatures 24,26,38,[61][62][63] concerning interface. It means that the shapes and the lattice constants should be taken into account in combining the two surfaces of two phases.…”

“…various combinations of different Mg and MgH 2 surfaces. Additionally, the theoretical studies have not fully taken into account the influences of relative position, 22 interlayer spacing 22,24,25 and lattice mismatch 24,[26][27][28][29] at the first-principles level, which may be determining the Mg/MgH 2 interface stabilities.…”

First-principles modeling of magnetic misfit interfaces

“…It has been shown in Ref. 18 that shifting of Co atoms from on-top sites [see Fig. 3(c)] to hollow sites [see Fig.…”

“…For example, in Ref. 18, it has been demonstrated that the structure of the first two Ni layers at the CoO/Ni interface differs significantly from that of bulk Ni and that the electronic and magnetic properties are modified accordingly. The objective of the present work thus is to understand in detail the structures and resulting magnetism at Au/Co and Pt/Co (111) interfaces as a function of the thickness of the Co slab.…”

Mechanism of magnetization enhancement at CoO/permalloy interfaces

“…[5][6][7][8] Also, one should take into account that even though the atomic distances in the bulklike region of such a supercell should be close to the experimental bulk values the structure at the interface can be different. For example, in Ref.…”