Antiferromagnetism of perovskite EuZrO3 from a first-principles study

✍ Scribed by Zhi-Li Zhu; Jin-Hua Gu; Yu Jia; Xing Hu

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 364 KB
• Volume: 406
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2011.07.045

✦ Synopsis

Electronic structure and magnetic properties of perovskite EuZrO 3 have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDA þU methods. The results that are obtained reveal that the antiferromagnetic G-type arrangement is more stable than other possible configurations. The ground G-AFM state shows the insulator property with an energy gap of about 0.27 eV at U¼ 0 eV. It is found that the energy gap strongly depends on the correction potential parameter of U due to the strong interaction of the f electrons of Eu in EuZrO 3 . The spin magnetic moment of Eu ions is predited to be 6.82m B , which is in well agreement with the experimental result of 6.87m B.