Premium
First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties
Author(s) -
Zhang Zhaolu,
Chen Jiao,
He Guangyu,
Yang Guanjun
Publication year - 2021
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6897
Subject(s) - density functional theory , charge density , stacking , electronic structure , materials science , lattice (music) , total energy , first principle , metal , density of states , heterojunction , atomic physics , chemistry , crystallography , condensed matter physics , computational chemistry , physics , metallurgy , psychology , optoelectronics , organic chemistry , quantum mechanics , acoustics , displacement (psychology) , psychotherapist
Atomic structure, adhesion energy, and electronic properties of the bonding nature at CrN(200)/Ni(111) interfacial region are studied by first‐principle calculations based on density functional theory (DFT). A new method for building the heterostructure of CrN(200)/Ni(111) is proposed to solve the large lattice mismatching between CrN(200) and Ni(111) slab. Three models (OT, ST, and TL) with different interface distance are built up, and the total energy for each of them is calculated. Comparing with other stacking sequence, TL sites with 1.9‐Å spacing at the interfacial region shows the biggest value of adhesion energy after geometry relaxation. Furthermore, the contour of charge density, partial charge density of states, and Bader charge values of the TL sites with 1.9‐Å spacing are plotted out and calculated. Results indicate that covalency bonding between Ni and N ions and metallic bonding between Ni and Cr atoms are formed at the interfacial region.