ISSN:
1089-7550
Source:
AIP Digital Archive
Topics:
Physics
Notes:
The random phase approximation has been employed to compute the spin and orbital susceptibilities of bcc sodium. The calculations were based upon a self-consistent local exchange and correlation potential and an orthogonalized plane wave basis set. Assuming no overlap between core orbitals, expressions for the necessary matrix elements were formulated and computed accurately. Convergence of various sums was investigated and the results for bcc sodium were compared with the corresponding electron gas values. While the spin susceptibility agreed well with electron gas estimates, it was 25% lower than measured values. The orbital susceptibility was found to be an order of magnitude smaller than electron gas values because of matrix element effects. Including core contributions, the total susceptibility was found to be 0.477±0.022×10–6 emu/cm3 compared with the experimental value of 0.585±0.015. Recent correlation corrections to the band structure of sodium employing the GW method have been used to account for the discrepancy.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.353722
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