First-principles dynamical CPA to finite-temperature magnetism of transition metals

Details First-principles dynamical CPA to finite-temperature magnetism of transition metals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2009-10-23

arxiv.org/abs/0910.4486v1

Physics

Condensed Matter

Strongly Correlated Electrons

ICM'09 Proceedings

Scientific paper

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in transition metals and compounds. The theory takes into account the single-site dynamical charge and spin fluctuations using the functional integral technique as well as an effective medium. Numerical results for Fe, Co, and Ni show that the theory explains quantitatively the high-temperature properties such as the effective Bohr magneton numbers and the excitation spectra in the paramagnetic state, and describes the Curie temperatures semiquantitatively.

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