First principles lattice dynamics of NaCoO2
Zhenyu Li, Jinlong Yang, J. G. Hou, Qingshi Zhu
Abstract
We report first principles linear response calculations on NaCoO2. Phonon frequencies and eigenvectors are obtained throughout the Brillouin zone for two geometries with different Na site occupancies. While most of the phonon modes are found to be unsensitive to the Na site occupancy, there are two modes dominated by out-of-plane vibrations of Na giving very different frequencies for different geometries. One of these two modes, the A2u mode, is infrared-active, and can be used as a suitable sensor of Na distribution/ordering. The longitudinal-transverse splitting of the zone-center optical-mode frequencies, Born effective charges and the dielectric constants are also reported, showing considerable anisotropy. The calculated frequencies of Raman-active modes generally agree with the experimental values of corresponding Na de-intercalated and/or hydrated compounds, while it requires better experimental data to clarify the infrared-active mode frequencies.
Create a lesson
Related papers
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard et al.
First-principles theory of phonon renormalization from nonlinear electron-phonon interactions
Florian Kluibenschedl, Matthew Houtput, Jacques Tempere et al.
Spin-Lattice Dynamics and Interactions in Magnonic Spinels
Hari Paudyal, Yuri Suzuki, Michael E. Flatté et al.
Magnon-Phonon Dynamics in Multidimensional Antiferromagnetic Oxides
Yogendra Limbu, Michael E. Flatté, Durga Paudyal
Strain-Induced Metal-to-Insulator Transition in Antiferromagnetic SrCrO3 Thin Films
S. Jöhr, A. Carta, J. Moreno et al.
Tuning the Coercive Field in Ferroelectric Hf0.5Zr0.5O2-Al2O3 Heterostructures via Interfacial Charge Dynamics
Marshall B. Frye, Chanyoung Kim, Jeong-Woo Sun et al.