Publication
Title
Stable half-metallic monolayers of $FeCl_{2}$
Author
Abstract
 The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 possess three Raman-active (130, 179, and 237 cm(-1)) and one infrared-active (279 cm(-1)) phonon branches. The electronic band dispersion of the 1T-FeCl2 is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K. (C) 2015 AIP Publishing LLC.
Language
English
Source (journal)
Applied physics letters / American Institute of Physics. - New York, N.Y., 1962, currens
Publication
New York, N.Y. : American Institute of Physics, 2015
ISSN
0003-6951 [print]
1077-3118 [online]
Volume/pages
106:19(2015), 4 p.
Article Reference
192404
ISI
000355008100020
Medium
E-only publicatie
Full text (Publishers DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address