期刊
PHYSICAL REVIEW B
卷 83, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.224103
关键词
-
资金
- EPSRC [EP/D062098/1, EP/G004072/1]
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 (P6(1)22) and a closely related Mn(BH4)(2)-prototype phase (P3(1)12) 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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