|Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations|
|X. M. Du; P. Ma; E. D. Wu
|Source Publication||Optoelectronics and Advanced Materials-Rapid Communications
|Abstract||Structural, 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.
Generalized Gradient Approximation
Hydrogen Absorbing Properties
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.
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.
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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