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Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory.
Autorzy
Rok wydania
2011
Czasopismo
Numer woluminu
83
Strony
1-7
DOI
10.1103/PhysRevB.83.224103
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
To resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure ofMg(BH4)2, we examine the importance of long-range dispersive interactions on the compound’s thermodynamicstability. Careful treatment of the correlation effects within a recently developed nonlocal van der Waals densityfunctional (vdW-DF) leads to a good agreement with experiment, favoring theα-Mg(BH4)2phase (P6122) anda closely related Mn(BH4)2-prototype phase (P3112) over a large set of polymorphs at low temperatures. Ourstudy demonstrates the need to go beyond (semi)local density functional approximations for a reliable descriptionof crystalline high-valent metal borohydrides.
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