Anharmonic effects in the A15 compounds induced by sublattice distortions
Z. W. Lu, B. M. Klein
Abstract
We demonstrate that elastic anomalies and lattice instabilities in the the A15 compounds are describable in terms of first-principles LDA electronic structure calculations. We show that at T=0 V3Si, V3Ge, and Nb3Sn are intrinsically unstable against shears with elastic moduli C11-C12 and C44, and that the zone center phonons, Gamma2 and Gamma12, are either unstable or extremely soft. We demonstrate that sublattice relaxation (internal strain) effects are key to understanding the behavior of the A15 materials.
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