期刊论文详细信息
Journal of Chemical Sciences | |
Ab initio study of ferromagnetic La0.5Ba0.5CoO3 | |
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 ð›¤-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
【 预 览 】
Files | Size | Format | View |
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RO201912040507570ZK.pdf | 370KB | download |