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

Y Kakehashi, T Tamashiro, M A R Patoary, T Nakamura
2010 Journal of Physics, Conference Series  
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
more » ... itatively 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.
doi:10.1088/1742-6596/200/3/032030 fatcat:izlkfw653rejdotcya5tmnpngq