First-principles study of structural, electronic, and multiferroic properties in BiCoO3

Meng-Qiu Cai, Ji-Cheng Liu, Guo-Wei Yang, Yun-Lun Cao, Xin Tan, Xin-Yi Chen, Yan-Guo Wang, Ling-Ling Wang, Wang-Yu Hu
Journal of Chemical Physics 2007 April 21, 126 (15): 154708
Electronic and magnetic properties of BiCoO(3) have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDA+U methods. The structural stability and the origin of the multiferroism for ferroelectronic and ferromagnetic existence were addressed. It was shown that the stability of the C-type antiferromagnetic (C-AFM) structure is better than that of other possible configurations. The hybridization between Bi-O and Co-O with interplay and a local magnetic moment on the Co(3+) play important roles for the nature of the ferroelectricity and ferromagnetism. Theoretical calculations predict the insulating ground state with a band gap of 2.11 eV in the C-AFM ordering for BiCoO(3) originated from the antiferromagnetic interaction in the ab plane, which is in well agreement with experiments.

Full Text Links

Find Full Text Links for this Article


You are not logged in. Sign Up or Log In to join the discussion.

Trending Papers

Remove bar
Read by QxMD icon Read

Save your favorite articles in one place with a free QxMD account.


Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"