Materials Transactions, Vol.45 No.05 (2004) pp.1465-1468
© 2004 The Japan Institute of Metals

Lattice Anomaly of MgB(h-BN) under Anisotropic Compression

Kazuaki Kobayashi and Masao Arai

We have examined the lattice and electronic properties of a hypothetical compound of magnesium boride (MgB) with a hexagonal boron-nitride (h-BN) type crystal structure using the first-principles molecular dynamics (FPMD) method. We found a lattice anomaly of MgB(h-BN) under uniaxial c-axis compression. Lattice constant a contracts 0.0017 and 0.0051 nm under c-axis compression with Pz = 50 and 100 GPa, respectively. This contraction implies that the Poisson ratio of MgB(h-BN) is negative.

(Received 2003/11/20; Accepted 2004/1/21)

Keywords: first-principles, anisotropic compression, negative Poisson ratio, electronic structure, MgB(h-BN)

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