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Title: Magnetic property of transition metal-Si atomic line on silicon Σ3 grain boundary: A theoretical study

Using first-principles calculations within density functional theory, we investigate the electronic and magnetic properties of different 3d transition metal-Si atomic lines on silicon Σ3 (112) grain boundary, which can be formed through grain boundary segregation. We find that (i) Fe atoms occupy the substitutional sites at the grain boundary and form an Fe-Si atomic line, but the interaction between the Fe atoms is antiferromagnetic. (ii) The ferromagnetic stability increases with the atomic number of the transition metals and Co-Si atomic line is more stable in the ferromagnetic phase and shows a semimetallic behavior. We suggest that this special TM-Si atomic line formed by thermodynamically favorable transition metal segregation on Si grain boundary could be used in design of spin-dependent quantum devices.
Authors:
; ; ; ; ;  [1] ;  [2] ;  [3]
  1. Department of Physics, SHU-Solar Energy R and D Laboratory, Shanghai University, Shanghai 200444 (China)
  2. Physics Department, Fudan University, Shanghai 200433 (China)
  3. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
Publication Date:
OSTI Identifier:
22304149
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; BOUNDARY LAYERS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ELECTRICAL PROPERTIES; GRAIN BOUNDARIES; INTERACTIONS; MAGNETIC PROPERTIES; SEGREGATION; SILICON; SPIN; STABILITY; TRANSITION ELEMENTS