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

Abstract

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
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 106; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
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

Citation Formats

Torun, E., E-mail: engin.torun@uantwerpen.be, Sahin, H., Singh, S. K., and Peeters, F. M. Stable half-metallic monolayers of FeCl{sub 2}. United States: N. p., 2015. Web. doi:10.1063/1.4921096.
Torun, E., E-mail: engin.torun@uantwerpen.be, Sahin, H., Singh, S. K., & Peeters, F. M. Stable half-metallic monolayers of FeCl{sub 2}. United States. doi:10.1063/1.4921096.
Torun, E., E-mail: engin.torun@uantwerpen.be, Sahin, H., Singh, S. K., and Peeters, F. M. Mon . "Stable half-metallic monolayers of FeCl{sub 2}". United States. doi:10.1063/1.4921096.
@article{osti_22399043,
title = {Stable half-metallic monolayers of FeCl{sub 2}},
author = {Torun, E., E-mail: engin.torun@uantwerpen.be and Sahin, H. and Singh, S. K. and Peeters, F. M.},
abstractNote = {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.},
doi = {10.1063/1.4921096},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 19,
volume = 106,
place = {United States},
year = {2015},
month = {5}
}