Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W55: Correlated Electron Materials II
3:00 PM–5:48 PM,
Thursday, March 9, 2023
Room: Room 305
Sponsoring
Unit:
GMAG
Chair: Colin Sarkis, Oak Ridge National Lab
Abstract: W55.00012 : Correlated Electrons, Phase Transitions and Frustrated Magnetism in TiF3
5:12 PM–5:24 PM
Presenter:
GAYANATH W FERNANDO
(University of Connecticut)
Authors:
GAYANATH W FERNANDO
(University of Connecticut)
Igor Maznichenko
(Martin-Luther-Universitat, Halle, Germany)
Arthur Ernst
(Johannes Kepler University, Linz, Austria)
Pawel Buczek
(Haw Hamburg, Germany)
Matthias R Geilhufe
(Chalmers University of Technology)
It has been reported (PRB 69, 115102 (2004)) that the local density approximation (LDA) predicts a fully saturated ferromagnetic metal for TiF3 with degenerate energy minima for high- and low-symmetry structures. LDA+U and introduction of a large U (=8 eV) led to a prediction of an antiferromagnetic insulator with moments of the order of 0.5 μB. We have examined the above statements carefully with larger unit cells and allowing for atomic relaxations with non-collinear magnetism which were not included in the above work. Our VASP calculations with GGA+U for a unit cell of Ti6F18 give rise to mixed internal magnetic orders with different (Ti) moments at smaller U (=3 eV) values. Such U values are directly responsible for opening a gap at the Fermi level and the resulting insulating behavior. In addition, Monte Carlo studies were carried out in order to examine the magnetic phase transitions at low temperature which reveal a competition between an anti-ferromagnetic and a ferromagnetic order with a potential spin-liquid phase at the phase boundary.
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