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

Autor:	Kakehashi, Y., Tamashiro, T., Patoary, M. A. R., Nakamura, T.
Rok vydání:	2009
Předmět:	Condensed Matter - Strongly Correlated Electrons
Druh dokumentu:	Working Paper
DOI:	10.1088/1742-6596/200/3/032030
Popis:	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. Comment: ICM'09 Proceedings
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0910.4486 Zobrazit plný text záznamu View this record from Arxiv