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Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations
X. M. Du; P. Ma; E. D. Wu
2013
Source PublicationOptoelectronics and Advanced Materials-Rapid Communications
ISSN1842-6573
Volume7Issue:7-8Pages:611-617
AbstractStructural, energetic and electronic properties of ScMn2 alloy and its hydride ScMn2H1.5 were investigated by means of first-principles calculations within a framework of the density function theory. The obtained structural parameters were close to the available experimental results. The cohesive energies and enthalpies of formation for ScMn2 and ScMn2H1.5 were calculated to analyze the stability. The calculated results shown that the stability of the hydride ScMn2H1.5 was higher than that of ScMn2 alloy. The density of states, the charge density distribution and Mulliken charge populations were investigated in order to get insight into the underlying mechanism for structural stability and electronic bonding nature of ScMn2 and ScMn2H1.5.
description.department[du xiaoming] shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. chinese acad sci, inst met res, shenyang 110016, peoples r china. ; du, xm (reprint author), shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. ; du511@163.com
KeywordScmn2 Alloy Hydride Electronic Structure First-principles Calculations Generalized Gradient Approximation Hydrogen Absorbing Properties Brillouin-zone Integrations Phase Storage Ni
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71196
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
X. M. Du,P. Ma,E. D. Wu. Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations[J]. Optoelectronics and Advanced Materials-Rapid Communications,2013,7(7-8):611-617.
APA X. M. Du,P. Ma,&E. D. Wu.(2013).Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations.Optoelectronics and Advanced Materials-Rapid Communications,7(7-8),611-617.
MLA X. M. Du,et al."Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations".Optoelectronics and Advanced Materials-Rapid Communications 7.7-8(2013):611-617.
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