Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy

Autor:	K. Amara, Walid Belkilali, Mohammed Ameri, Fethi Boudahri, Yarub Al-Douri, Ibrahim Ameri, Nadia Ramdani, Fadila Belkharroubi, Saliha Azzi, Friha Khelfaoui, Lamia Drici
Rok vydání:	2021
Předmět:	Bulk modulus Materials science Renewable Energy Sustainability and the Environment Band gap Ab initio Thermodynamics Poisson's ratio Biomaterials Shear modulus symbols.namesake Lattice constant Ceramics and Composites symbols Density functional theory Waste Management and Disposal Elastic modulus
Zdroj:	Emergent Materials. 4:1465-1477
ISSN:	2522-574X 2522-5731
DOI:	10.1007/s42247-021-00221-6
Popis:	Ab initio density functional theory is employed to investigate the structural, elastic, electronic and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to the available theoretical data. In addition, besides the GGA approximation, the modified Becke–Johnson exchange potential is also used to improve the direct X→X band gap value. Furthermore, the elastic constants and related elastic moduli confirm its stability and brittle behaviour in the type I structure. The influence of pressure on Cij constants, bulk modulus B, Cauchy pressure, Poisson ratio ν, shear modulus, B/G ratio and anisotropy factor A are analysed. Additionally, the strong absorption is extended between the visible domain and that of the ultraviolet is predicted.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f7be595ff3f1a5f32df67326acd58b12 https://doi.org/10.1007/s42247-021-00221-6 Zobrazit plný text záznamu Full text from SpringerLink