First principles investigation of the electronic structure of La2MnNiO6: A room-temperature insulating ferromagnet

Samir F. Matar (1) , M. A. Subramanian (2) , Volker Eyert (3) , Myung-Hwan Whangbo (4) , Antoine Villesuzanne (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Central Research & Development, Experimental Station
3 Institut für Physik
4 Department of Chemistry, North Carolina Raleigh

Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of La2MnNiO6 and analyzed the site projected density of states and electronic band structures. 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.

Mots clés: Ferromagnetism; DFT; Antiferromagnetism; Magnetic structure; Electronic structure; La2MnNiO6; Inorganic compounds

Domaines: Autre [cond-mat.other]; Matériaux

Samir F. Matar, M. A. Subramanian, Volker Eyert, Myung-Hwan Whangbo, Antoine Villesuzanne. First principles investigation of the electronic structure of La2MnNiO6: A room-temperature insulating ferromagnet. Journal of Magnetism and Magnetic Materials, 2007, 308, pp.116-119. ⟨10.1016/j.jmmm.2006.05.029⟩. ⟨hal-00112516⟩