Abstract
This paper presents ab initio calculations within the Density Functional Theory (DFT) for the structural and optoelectronic properties of the alkali metal hydrides LiH and NaH in rocksalt structure (B1). This study used the Generalized Gradient Approximation (GGA) of Wu-Cohen to consider the electronic exchange and correlation interactions. In addition, the Tran-Blaha modified Becke-Johnson exchange potential was used with the GGA approach (GGA-TBmBJ) to calculate the band structure with high accuracy. The structural properties, namely the lattice parameter, the bulk modulus, and the pressure derivative of the bulk modulus were determined and found to be generally in good agreement with other research findings. Furthermore, the energy band gaps, the Density Of States (DOS), the static and high-frequency dielectric constant, along the refractive index were addressed and analyzed. These results could be useful for hydrogen storage purposes.
Highlights
The energy transition is necessary in order to meet the increasing energy needs and cope with global warming
This study addresses some fundamental properties of LiH and NaH using the first principles calculations to utilize the Density Functional Theory (DFT)
The total energy was calculated from the WC-Generalized Gradient Approximation (GGA) approach as a function of the volume of LiH and NaH in the rocksalt structure
Summary
The energy transition is necessary in order to meet the increasing energy needs and cope with global warming. The main drivers for this transition are the adoption of responsible consumer practices and the increased use of renewable sources of energy. This transition requires efficient processes for production, conversion, storage, and transport of energy. Many scientific and technological challenges exist in each of those axes. As the problem of suitable materials is ubiquitous, materials science is at the heart of this research. The challenge is to obtain and optimize materials having specific properties to fulfill the requirements of renewable energy
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