Structural and Vibrational Properties of FeO Using First-Principles

Abstract:

We have studied the equation of states and vibrational properties of FeO using DFT based plane-wave pseudopotential (PW-DFT) within the generalized gradient approximation. The calculated cohesive properties at ambient condition, namely, lattice constant (a₀), bulk modulus (B₀) and its first pressure derivative (), are reported for B1-phase of FeO, in agreement with previous experimental and other theoretical results. A linear-response approach to the density functional theory was used to derive the phonon frequencies and phonon density of state (p-dos). Further, in order to calculate both static and dynamic equations of states, nearest-neighbour second-moment tight-binding energy model (TB-SMA) was used. Parameters of the present TB-SMA model were determined by the present ab initio pseudopotential calculations. It is found that the present simple TB-SMA scheme is able to mimic shock Hugoniot for such oxides correctly.

• Periodical: Advanced Materials Research (Volume 665)
• Pages: 49-52
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.665.49
• Online since: February 2013
• Authors: Nisarg K. Bhatt, A.B. Patel, A.Y. Vahora, P.R. Vyas, B.Y. Thakore, Ashvin R. Jani
• Keywords: DFT, Equation of State, FeO, Phonon Dispersion, Shock Hugoniot, Tight-Binding

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