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Vibrational properties of InP under pressure: a molecular‐dynamics study
Author(s) -
Branício Paulo S.,
Rino José P.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200672514
Subject(s) - dynamics (music) , molecular dynamics , chemical physics , materials science , chemistry , nanotechnology , physics , computational chemistry , acoustics
Dynamical properties of InP in the zincblende (ZB) are investigated using isothermal–isobaric molecular‐dynamics simulations based on a proposed interaction potential for InP consisting of two‐ and three‐body terms. The two‐body term represents steric repulsion, Coulomb interactions due to charge transfer, induced charge–dipole interaction, and van der Waals dipole–dipole interaction. The three‐body term represents covalent bond bending and stretching. The model is fitted to reproduce crystalline lattice constant, cohesive energy, and the structural transition pressure from ZB to rocksalt. The effects of hydro‐ static pressure and temperature on the vibrational density‐of‐states, phonon anharmonicity, dynamic Debye–Waller factor, thermal expansion coefficient are described as well as the pressure induced structural phase transformation. Results are consistent with available experimental data, in particular the calculated equation of state and phonon density‐of‐states have very good agreement. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)