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Structural, electronic properties of ScMn2 alloy and its hydride from first principles calculations

DU XIAOMING1,* , MA PING2, WU ERDONG2

Affiliation

  1. School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, PR China
  2. Institute of Metal R esearch, Chinese Academy of Sciences, Shenyang 110016 PR China

Abstract

Structural, energetic and electronic properties of ScMn2 alloy and its h ydride 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 ScMn 2 and ScMn2H1.51.5..

Keywords

ScMn2 alloy, Hydride, Electronic structure, First-principles calculations.

Citation

DU XIAOMING, MA PING, WU ERDONG, Structural, electronic properties of ScMn2 alloy and its hydride from first principles calculations, Optoelectronics and Advanced Materials - Rapid Communications, 7, 7-8, July-August 2013, pp.611-617 (2013).

Submitted at: April 23, 2013

Accepted at: July 11, 2013