First principles investigation of the electronic structure of La2MnNiO6:: An insulating ferromagnet

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:308

Article

Matar, S. F. ; Subramanian, M. A. ; Villesuzanne, A. ; Eyert, V. ; Whangbo, M. -H.

关键词: ferromagnetic oxide;    DFT;    LAPW;    LSDA;    GGA;   

DOI  :  10.1016/j.jmmm.2006.05.029

来源: Elsevier

【 摘 要 】

Using first principles density functional theory (DFT) calculations based on the full-potential linearized augmented plane wave method (LAPW), we investigated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of La2MnNiO6 and analyzed the site-projected density of states and electronic dispersion curves. Our calculations show that the ground state of La2MnNiO6 is ferromagnetic insulating with the magnetization in agreement with Hund's first rule and experimental findings. (c) 2006 Elsevier B.V. All rights reserved.

【 授权许可】

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