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

Journal Article · Sat Dec 15 00:00:00 EST 2007 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2007.10.016· OSTI ID:21043783

Zhu Weihua ^[1]; Xiao Heming ^[2]

---

1. Department of Chemistry, Institute for Computation in Molecular and Materials Science, Nanjing University of Science and Technology, Nanjing 210094 (China), E-mail: [e-mail]
2. Department of Chemistry, Institute for Computation in Molecular and Materials Science, Nanjing University of Science and Technology, Nanjing 210094 (China), E-mail: [e-mail]

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 pressure-induced frequency shifts for the internal and lattice modes of silver azide crystal upon compression. - Graphical abstract: Silver azide attracts scientific and technological interest as an energetic material. There are sufficient difficulties to study it experimentally at extreme conditions due to their explosive nature. This paper presents a detailed first-principles study of the structural and vibrational properties of crystalline silver azide under hydrostatic pressure of 0-500 GPa.

• OSTI ID: 21043783
• Journal Information: Journal of Solid State Chemistry, Vol. 180, Issue 12; Other Information: DOI: 10.1016/j.jssc.2007.10.016; PII: S0022-4596(07)00429-X; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
AZIDES
CRYSTALS
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
LATTICE PARAMETERS
ORTHORHOMBIC LATTICES
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
PRESSURE RANGE MEGA PA 10-100
SILVER COMPOUNDS
SPACE GROUPS
TETRAGONAL LATTICES