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Why the magnetic interactions in NaCoO are 3D
M. D. Johannes, I. I. Mazin, D. J. Singh
The puzzle of 3D magnetic interactions in the structurally 2D layered oxide NaCoO is addressed using first principles calculations and analysis of the exchange mechanisms…
Optical Properties and Correlation Effects in NaxCoO2
M. D. Johannes, I. I. Mazin, D. J. Singh
We have calculated the optical spectra of NaCoO for =0.3, 0.5, and 0.7 within the LDA. We compare our results to available experimental data and show that the importan…
Electronic Structure and Electron-Phonon Coupling in the 18K Superconductor Y2C3
D. J. Singh, I. I. Mazin
The electronic structure and electron-phonon coupling in Y2C3 is investigated using density functional calculations. We find that the Fermi level falls in a manifold of mixed chara…
Nesting, spin-fluctuations, and odd-gap superconductivity in NaxCoO2 yH2O
M. D. Johannes, I. I. Mazin, D. J. Singh +1
We have calculated the one-electron susceptibility of hydrated NaxCoO2 and find strong nesting nearly commensurate with a 2X2 superstructure. The nesting involves about 70% of all…
Density Functional Calculations near Ferromagnetic Quantum Critical Points
I. I. Mazin, D. J. Singh, A. Aguayo
We discuss the application of the density functional theory in the local density approximation (LDA) near a ferromagnetic quantum critical point. The LDA fails to describe the crit…