Structural, Phonon and Thermodynamic Properties of the Rocksalt Structure LiF from First Principles

Abstract:

The structural, electronic, phonon and thermodynamic properties of rocksalt (RS) structure LiF are studied using a plane-wave pseudopotential method within the local density approximation (LDA). The values of lattice constants, elastic constants, and bulk modulus and its pressure derivatives are in well agreement with the available experimental data and other theoretical results. The LiF crystal exhibits a wide band gap of about 8.727 eV. The linear response method is applied to determine the phonon dispersion, phonon density of states and Born effective charge. The phonon frequencies at the Γ, X, L points are analyzed using group theory. We also calculate the thermodynamic functions such as free energy, enthalpy, entropy, specific heat using the phonon density of states. We compare the present calculation results satisfactorily to experimental and previous theoretical results.

• Periodical: Materials Science Forum (Volume 850)
• Pages: 348-353
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.850.348
• Online since: March 2016
• Authors: Hai Jun Hou, Hao Guan, Shun Ru Zhang, Lin Hua Xie, Lei Wang
• Keywords: LiF, Phonon, Structural, Thermodynamics

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