Ab-initio Phonon Calculations for the layered compound TiOCl
Leonardo Pisani, Roser Valenti
Abstract
We present first-principles frozen-phonon calculations for the three Raman-active Ag modes in the spin-1/2 layered TiOCl system within two different well-known approaches: the local density approximation (LDA) and the so-called LDA+U approximation. We observe that the inclusion of electron correlation in a mean-field level as implemented in the LDA+U leads to a better overall agreement with experimental results. We also discuss the implications of the two approaches on the physics of TiOCl.
Create a lesson
Related papers
SrMn2Ge2: A metallic system with anomalous magnetotransport properties
A. van der Spuy, R. Warmbier, A. M. Strydom et al.
Hidden Triakontadipole Order in the Triangular-Lattice Magnet CeMgAl11O19
Yu-Bo Liu, Yuan Gao, Zhen Ma et al.
Closed- and open-system characterization of the Yukawa-SYK model in real time
Alex Windey, Christian H. Johansen, Philipp Hauke et al.
Small-data physics-informed ML model for magnetic exchange based on chemical composition and structure
Brice Kengni Zanguim, Thibaut Véry, Marie-Bernadette Lepetit
Thermodynamic Evidence for Multiple Field-Induced Phases in an Anisotropic Kagome Antiferromagnet
M. Schuchard, Q. Barthélemy, C. Marcenat et al.
Spin-orbit-locked symmetry and the stability of the triangular Dirac spin liquid in the ytterbium delafossites
Yasir Iqbal