The application of the nonlocal exchange potential matrix method to the study of ferromagnetic 3d transition metals

Yu Hui Tang, Bao Huei Huang, Min Hsiung Tsai

研究成果: 雜誌貢獻期刊論文同行評審

1 引文 斯高帕斯(Scopus)

摘要

The matrix method of Tsai for the calculation of the nonlocal exchange potential has been extended to calculate the plain-wave expanded interstitial part using the Thomas-Fermi damping wave vector. We found enhancement of the 3d-band exchange splitting and consequently the magnetizations and magnetic moments relative to those obtained by LSDA. By resolving the valence electrons of the Fe, Co, and Ni atoms into spin-polarized s, p, and d components, we found depletion of the itinerant 4sp electrons that enhances the minority-spin localized d electrons, which is the main cause of the substantial reduction of the magnetic moments in the metals from those of free atoms. Using idealistic domain-wall-free structural models, the magnetizations of these three metals calculated by the exchange-matrix method are overestimated. The overestimates correlate with the exchange energies, which may play a determinative role in the sizes of domain walls.

原文???core.languages.en_GB???
頁(從 - 到)345-350
頁數6
期刊Chinese Journal of Physics
72
DOIs
出版狀態已出版 - 8月 2021

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