skip to main content

SciTech ConnectSciTech Connect

Title: Stable half-metallic monolayers of FeCl{sub 2}

The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl{sub 2}) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl{sub 2} is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl{sub 2} possess three Raman-active (130, 179, and 237 cm{sup −1}) and one infrared-active (279 cm{sup −1}) phonon branches. The electronic band dispersion of the 1T-FeCl{sub 2} is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl{sub 2} has a half-metallic ground state with a Curie temperature of 17 K.
Authors:
; ; ;  [1]
  1. Department of Physics, University of Antwerp, 2610 Antwerp (Belgium)
Publication Date:
OSTI Identifier:
22399043
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 19; Other Information: (c) 2015 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; APPROXIMATIONS; CURIE POINT; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; GROUND STATES; IRON CHLORIDES; MAGNETIC PROPERTIES; PHASE STABILITY; PHONONS