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First-principle investigation of electronic structure and mechanical properties of AlMgB14

Published online by Cambridge University Press:  31 January 2011

Liwen F Wan  and
Scott P Beckman
Liwen F Wan
Affiliation:
wliwen@iastate.edu, Iowa State University, Material Science and Engineering, Ames, Iowa, United States
Scott P Beckman
Affiliation:
sbeckman@iastate.edu
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Abstract

The structural and electronic properties of AlMgB14 are investigated using ab initio methods. The impact of vacancies and electron doping on the crystal’s atomic and electronic structure is investigated. It is found that removing metal atoms does not influence the density of states, except for changes to the Fermi energy. The density of states of the off-stoichiometric Al0.75Mg0.75B14 crystal and the AlMgB14 crystal with five electrons removed are nearly identical. The removal of six electrons results in an 11% contraction in the crystal’s volume. This is associate with the removal of electrons from the B atoms’ 2p-states.

Keywords

Bhardnesssimulation

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