Structural properties of NaBeH3 material: Ab-initio calculations
DOI:
https://doi.org/10.58452/jpcr.v1i1.4Keywords:
Ab initioAbstract
Ab-initio calculations from first principle methods were performed to
investigate the structural properties of perovskite-type hydride NaBeH3
material. The pseudopotential plane-wave approach in the framework of
density functional theory (DFT) as implemented in the ABINIT code
computer was used. The exchange-correlation functional for all elements
of our material of interest was described with the local density
approximation (LDA). Our results of the equilibrium lattice parameter, the
bulk modulus, and the pressure derivative of the bulk modulus of cubic
NaBeH3 semiconducting material were found at around 3.335 Å (3.339
Å), 65.64 GPa and 3.56, respectively. Our data are in good agreement
with the available theoretical data of the literature. In addition, the melting
point of our material of interest was calculated and found equal to 1217.45
K. To the best of the authors' knowledge, no data is available in the
literature on the melting point of NaBeH 3 material.
