Journal
PHYSICAL REVIEW B
Volume 79, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.212102
Keywords
ab initio calculations; charge exchange; crystal structure; magnesium compounds
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We present a structure model for constructing Mg(BH(4))(2). The first-principles calculations reveal that some stable ground-state crystal structures of Mg(BH(4))(2) have the same or slightly lower energy than the I-4m2 structure predicted in a paper by Ozolins [Phys. Rev. Lett. 100, 135501 (2008)]. The possible mechanism for the anomalous stability originates from the fact that the charge transfer between different atoms is more homogeneous. The structure model can be anticipated to have potential application for predicting new stable structures of this group of homologous materials.
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