Title :
Electronic structures and atomic surface diffusion in Cr/Fe(001) and Fe/Cr(001) systems: First-principles study
Author :
Choi, Heechae ; Chung, Yong-Chae
Author_Institution :
Hanyang Univ., Seoul
Abstract :
The electronic structures and surface diffusion of atoms in bcc Cr/Fe (001) and Fe/Cr (001) were quantitatively investigated using first principles based on density functional theory (DFT). Adsorption energies on hollow site and bridge site were calculated. Cr atom on hollow site of ferromagnetic Fe substrate, spontaneously aligned its spin direction anti-parallel to the substrate magnetization, and showed the magnetic moment of -2.0 muB.
Keywords :
ab initio calculations; adsorption; band structure; chromium; density functional theory; ferromagnetic materials; iron; magnetic moments; magnetisation; surface diffusion; Cr; Cr-Fe; Fe; adsorption energies; antiparallel spin direction; atomic surface diffusion; density functional theory; electronic structures; ferromagnetic substrate; first-principles study; magnetic moment; substrate magnetization; Atomic layer deposition; Bonding; Bridges; Chromium; Energy barrier; Energy states; Iron; Magnetic moments; Magnetization; Substrates;
Conference_Titel :
Microprocesses and Nanotechnology, 2007 Digest of papers
Conference_Location :
Kyoto
Print_ISBN :
978-4-9902472-4-9
DOI :
10.1109/IMNC.2007.4456182
