ELECTRONIC STRUCTURE CALCULATION OF Na2He | Structural, electronic, optical and Thermoelectric properties of Na2He

D. S. Jayalakshmi (u. a.)

ISBN 10: 620784193X / ISBN 13: 9786207841936

Verlag: LAP LAMBERT Academic Publishing, 2024

ELECTRONIC STRUCTURE CALCULATION OF Na2He | Structural, electronic, optical and Thermoelectric properties of Na2He | D. S. Jayalakshmi (u. a.) | Taschenbuch | Englisch | 2024 | LAP LAMBERT Academic Publishing | EAN 9786207841936 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu. Bestandsnummer des Verkäufers 130980284

Inhaltsangabe:

A computational investigation over structural and electronic properties of Na2He using WIEN2K code by means of Full-potential (FP) Linearized Augmented Plane Wave (LAPW) method using DFT (Density Functional Theory) have been analyzed. In order to acquire a reasonable description of the structural, electronic, optical and thermal properties of the compound Na2He have been computed. Further on this study we made surface structure of this compound by creating a supercell with various thickness of layer and compared the properties with Na2He .The structural parameters viz., lattice constant, bond length, bond angles, the electronic parameters such as band gap, DOS, band structure and optical fundamental constants like dielectric function, optical conductivity refraction and reflectivity, thermoelectric properties have been computed and results agree well with the experimental studies and are similar to the compound used as reference which has been previously studied. The Na2He exhibit a direct band gap located at the Γ symmetry point of the Brillouin zone. These materials are favorable for opto-electronic devices.

Über die Autorin bzw. den Autor: D. S. JAYALAKSHMI has been working on the computational  band structure calculation in SIST. She has published nearly 40 reputed publications and 4 Patents. She has been an INSA VSP in 2023-2024. She has keen interest in the study of computational condensed matter physics.

Bibliografische Details

Titel: ELECTRONIC STRUCTURE CALCULATION OF Na2He | ...
Verlag: LAP LAMBERT Academic Publishing
Erscheinungsdatum: 2024
Einband: Taschenbuch
Zustand: Neu