Mg-H and Be-H complexes in c-BN

• Ab initio calculations on hydrogen complexes with Mg and Be impurities in c-BN are reported. We find that both impurities are acceptors and bind H to form passive defects. However, their structures are different. For Be-H, the H atom lies at a puckered bond centre configuration similar to C-H in GaAs, while in Mg-H the H atom lies at an anti-bonding site to an N neighbour of the impurity. The hydrogen related vibrational modes of the two complexes are also reported.

Subject headings

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

Keyword

Scientific Computing

Teknisk-vetenskapliga beräkningar

Publication and Content Type

ref (subject category)

art (subject category)