First Principles Study of the Electronic and Vibrational Properties of LiNbO2

Abstract

In the layered transition metal oxide LiNbO${}_2$ the Nb${}^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding representation shows that intraplanar second neighbor hopping $t_2=100$ meV dominates the first neighbor interaction ($t_1=64$ meV). The first and third neighbor couplings are strongly modified by oxygen displacements of the symmetric Raman-active vibrational mode, and electron-phonon coupling to this motion may provide the coupling mechanism for superconductivity in Li-deficient samples (where $T_c=5$ K). We calculate all zone-center phonon modes, identify infrared (IR) and Raman active modes, and report LO-TO splitting of the IR modes. The Born effective charges for the metal ions are found to have considerable anisotropy reflecting the degree to which the ions participate in interlayer coupling and covalent bonding. Insight into the microscopic origin of the valence band density, composed of Nb $d_{z^2}$ states with some mixing of O $2p$ states, is obtained from examining Wannier functions for these bands.

arXiv comment12 pages, 7 figures; Updated with reviewer comments; Updated references

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Cited by in corpus (7)

• Mott insulating states with competing orders in the triangular lattice Hubbard model
• Orbital order, stacking defects and spin-fluctuations in the $p$-electron molecular solid RbO${}_2$
• Correlation Effects in the Triangular Lattice Single-band System Li_xNbO_2
• Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice BaFe2(PO4)2
• Doping-Induced Spectral Shifts in Two Dimensional Metal Oxides
• A Bespoke Single-Band Hubbard Model Material
• Optical Properties of LiNbO${}_2$ thin films