Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc Fe, fcc Ni, and antiferromagnetic NiO

作     者：Oki Miura Takeo Fujiwara 

作者机构：Department of Applied Physics University of Tokyo Bunkyo-ku Tokyo 113-8656 Japan Core Research for Evolutional Science and Technology Japan Science and Technology Agency (CREST-JST) Kawaguchi 332-0012 Japan Center of Research and Development for Higher Education University of Tokyo Bunkyo-ku Tokyo 113-0033 Japan 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2008年第77卷第19期

页      面：195124-195124页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：We have constructed a LDA+DMFT method in the framework of the iterative perturbation theory with local density approximation (full-LDA) Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc Fe and fcc Ni as a test of transition metal, and to antiferromagnetic NiO as an example of transition metal oxide. In Fe and Ni, the width of occupied 3d bands is narrower than those in LDA and Ni 6 eV satellite appears. In NiO, the resultant electronic structure is of charge-transfer insulator type and the band gap is 4.3 eV. These results are in good agreement with the experimental x-ray photoemission spectroscopy. The configuration mixing and dynamical correlation effects play a crucial role in these results.