A method to include the spin-fluctuation in the ab-initio electronic-structure calculation

Takao Kotani; Hisazumi Akai

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A method to include the spin-fluctuation in the ab-initio electronic-structure calculation

Takao Kotani·Hisazumi Akai

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Abstract

We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent part of the SF energy functional. The size of interactions used in it are determined in a similar manner to the self-consistent renormalization theory by Moriya and Kawabata. Obtained paramagnetic susceptibilities on Pd, Ni, Fe, and fcc-Co above $T_c$ show rather good agreements with experiments.

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Takao Kotani, Hisazumi Akai. 2003-02-04. A method to include the spin-fluctuation in the ab-initio electronic-structure calculation. https://arxiv.org/abs/cond-mat/0302064

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