Title: First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties
Other Titles: Prvoprincipielních popis různých fází v Li2NH sloučeniny: elektronové struktury a optických vlastností
Authors: Makhdoom, Madiha
Jamil, Muhammad Imran
Azam, Sikander A.
Irfan, Muhammad
Abbas, Zeesham
Gul, Banat
Khan, Saleem Ayaz
Wang, Xiaotian
Citation: MAKHDOOM, M. ., JAMIL, M. I. ., AZAM, S. A. ., IRFAN, M. ., ABBAS, Z. ., GUL, B. ., KHAN, S. A. ., WANG, X. . First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties. JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2019, roč. 74, č. 12, s. 1140-1145. ISSN: 0374-4884
Issue Date: 2019
Publisher: The Korean Physical Society
Document type: článek
URI: 2-s2.0-85068001951
ISSN: 0374-4884
Keywords: Elektronická struktura;DFT;Li2NH sloučenina
Keywords in different language: Electronic structure;DFT;Li2NH compound
Abstract in different language: 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 exchangecorrelation 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 ε2(0) are analogous to the experimental and other reported theoretical value.
Rights: Plný text není přístupný.
© The Korean Physical Society
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