Ab initio study of ferromagnetic La0.5Ba0.5CoO3

Journal of Chemical Sciences

Umesh V Waghmare1¹ 

[1] Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, India$$

关键词: Ferromagnet;    lanthanum barium cobalt oxide;    phase transition;    phonons.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

We study structure and magnetic properties of La0.5Ba0.5CoO3 (LBCO) using ab initio density functional theory (DFT) method based on pseudopotentials and a plane-wave basis. We find the cubic structure of LBCO is ferromagnetic and lower in energy than the nonmagnetic rhombohedral structure. Through the calculation of 𝛤-point phonons of LBCO in the cubic structure, we determine its structural instabilities and find that they correspond to the structural phase transition accompanying a para-ferromagnetic transition observed recently.

【 授权许可】

Unknown