Journal
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
Volume 74, Issue 12, Pages 1140-1145Publisher
KOREAN PHYSICAL SOC
DOI: 10.3938/jkps.74.1140
Keywords
Electronic structure; DFT; Li2NH compound
Categories
Funding
- CEDAMNF [CZ.02.1.01/0.0/0.0/15 003/0000358]
- ERDF
- EU-COST action [MP1306]
- GACR [17-1484OS]
Ask authors/readers for more resources
A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li2NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for calculating structural and optoelectronic properties. The expression for the formation is used to identify the stability, which is further confirmed by calculating the structural properties of Li2NH. The calculations of the band structure show that a direct band gap is present between the occupied Li and N orbitals. A deep analysis of the optical properties was performed under incident photon radiation at energies up to 14 eV. Our calculated refractive index n(0) and the static part of the dielectric constant epsilon(2)(0) are analogous to the experimental and other reported theoretical value.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available