Anharmonic effects in the A15 compounds induced by sublattice distortions

Details Anharmonic effects in the A15 compounds induced by sublattice distortions Anharmonic effects in the A15 compounds induced by sublattice distortions

1997-04-30

arxiv.org/abs/cond-mat/9704251v2

Physics

Condensed Matter

Materials Science

5 pages, RevTex, 3 postscript figures, Submitted to Phys. Rev. Lett. Apr. 23, 1997 July 7, 1997: minor corrections, final acce

Scientific paper

10.1103/PhysRevLett.79.1361

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 V_3Si, V_3Ge, and Nb_3Sn are intrinsically unstable against shears with elastic moduli C_11-C_12 and C_44, and that the zone center phonons, Gamma_2 and Gamma_12, 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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