First-principles study of structural and vibrational properties of crystalline silver azide under high pressure

摘要

A detailed first-principles study of the structural and vibrational properties of crystalline silver azide under hydrostatic pressure of 0-500 GPa has been performed with density functional theory in the generalized gradient approximation. The crystal structure is relaxed to allow ionic configurations, cell shape, and volume to change without any symmetry constraints. It is found that the silver azide crystal remains orthorhombic structure with Ibam space group for pressures up to 7 GPa, where there is a transition to an I4/mcm tetragonal symmetry. The lattice parameter and electronic structure are investigated as functions of pressure. The calculated vibrational frequencies at ambient pressure are in agreement with available experimental data. We also discuss the press ure-ind need frequency shifts for the internal and lattice modes of silver azide crystal upon compression. (c) 2007 Elsevier Inc. All rights reserved.