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

2003/02/04 by Takao Kotani, Kotani, Takao, H. Akai +2
Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci) #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.48550/arxiv.cond-mat/0302064

arxiv created 2003/02/04 · openalex publication_date 2003/02/04 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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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