Phys. Rev. B 40, 3975–3978 (1989)First-principles pseudopotential and full-potential linear muffin-tin-orbital calculation of anharmonic effects on the lattice-dynamical properties of AlPReceived 1 March 1989; published in the issue dated 15 August 1989 Static and lattice-dynamical properties of AlP were determined from two very different first-principles methods within the density-functional approximation: The pseudopotential method and the full potential linear muffin-tin-orbital (FPLMTO) method. In particular the pressure dependence of the anharmonicity for the soft TA(X) mode was studied and compared. This comparative study serves as a test for the very recently developed FPLMTO. Since very little is known experimentally about the lattice-dynamical properties of this system these first-principles predictions of frequencies and eigenvectors represent a relevant contribution. © 1989 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.40.3975
DOI:
10.1103/PhysRevB.40.3975
PACS:
64.30.+t, 63.20.Dj
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