ELECTRONIC STRUCTURE CALCULATION OF Na2He: Structural, electronic, optical and Thermoelectric properties of Na2He - Softcover

Jayalakshmi, D. S.; Suganya, B.

 
9786207841936: ELECTRONIC STRUCTURE CALCULATION OF Na2He: Structural, electronic, optical and Thermoelectric properties of Na2He
Softcover
ISBN 10: 620784193X ISBN 13: 9786207841936
Verlag: LAP LAMBERT Academic Publishing, 2024

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.

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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.

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Verlag
LAP LAMBERT Academic Publishing
Erscheinungsdatum
2024
Sprache
Englisch
ISBN 10 
620784193X
ISBN 13 
9786207841936
Einband
Taschenbuch
Anzahl der Seiten
52
Kontakt zum Hersteller
Nicht verfügbar
Verantwortliche Person
Edicoes Nosso Conhecimento
customerservice@vdm-vsg.de

SIA
Riga
1039
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