Ab initio studies of structure and magnetic structure in YCo3H2

Cui, XY; Liu, J; Morrison, I; Ross, DK

Abstract

We present an ab initio density functional study of magnetic phase transitions in the YCo3H2 system. The augmented plane wave and local orbital method as employed in the WIEN2K code is used to predict the structure and electronic structure of this compound. Comparison is made with recent X-ray diffraction and magnetization studies. The calculations suggest that the YCo3H2 system is ferrimagnetic in character. Further, fixed spin moment calculations are used to predict and interpret magnetic phase transitions observed in externally applied magnetic fields.

Citation

Cui, X., Liu, J., Morrison, I., & Ross, D. (2006). Ab initio studies of structure and magnetic structure in YCo3H2. ChemInform, 37(9), 136-139. https://doi.org/10.1002/chin.200609003

• Journal Article Type: Article
• Publication Date: Jan 1, 2006
• Deposit Date: Aug 23, 2007
• Journal: ChemInform
• Print ISSN: 0931-7597
• Publisher: Wiley-VCH Verlag
• Peer Reviewed: Peer Reviewed
• Volume: 37
• Issue: 9
• Pages: 136-139
• DOI: https://doi.org/10.1002/chin.200609003
• Keywords: Intermetallics, hydrogen storage materials, electronic band structure, magnetically ordered materials
• Publisher URL: http://dx.doi.org/10.1002/chin.200609003
• Additional Information: Additional Information : Article also published in Journal of Alloys and Compounds, vol. 404-406, pp.136-139, 2005