Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory

Details Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory

2011-04-10

arxiv.org/abs/1104.1784v1

Phys. Rev. B 83, 224103 (2011)

Physics

Condensed Matter

Materials Science

Phys. Rev. B, accepted, 7 pages, 4 figures

Scientific paper

10.1103/PhysRevB.83.224103

In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability. Careful treatment of the correlation effects within a recently developed nonlocal van der Waals density functional (vdW-DF) leads to a good agreement with experiment, favoring the {\alpha}-Mg(BH4)2 phase (P6122) and a closely related Mn(BH4)2-prototype phase (P3112) over a large set of polymorphs at low temperatures. Our study demonstrates the need to go beyond (semi)local density functional approximations for a reliable description of crystalline high-valent metal borohydrides.

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