ELECTRONIC STRUCTURE CALCULATION OF Na2He - Jayalakshmi, D. S.;Suganya, B.
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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…mehr

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Produktbeschreibung
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 symmetry point of the Brillouin zone. These materials are favorable for opto-electronic devices.
Autorenporträt
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.