As <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si31.svg" display="inline" id="d1e1295"><mml:mi>K</mml:mi></mml:math>-edge absorption at high pressures in AFeAs (A=Na/Li): First principles results

Ghosh, Subhradip; Ghosh, Haranath

doi:10.1016/j.elspec.2023.147286

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Na K Edge In Na 2 He For Xanes1

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2023

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“…To perform the sodium (Na) K edge XANES calculations, I utilized 2 × 2 × 2 and 3 × 3 × 3 face centred cubic supercells based on the existing literature for various compounds [27][28][29][30] . In this discussion, our primary focus is on the behaviour of the Na 1s core electron (s → p electronic transitions) with and without considering the core hole electron in the Na 2 He compound.…”

Section: Na K Edge In Na 2 He For Xanesmentioning

confidence: 99%

Electronic, optical and sodium K edge XANES in disodium helide: a DFT study

Eithiraj

2023

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The ground-state properties of the disodium helide (Na2He) in the cubic structure was calculated using the WIEN2k package within GGA, LDA, and mBJ potentials. From our results, the GGA and LDA predict the material to be semiconductor, while mBJ predicts the material to be insulator. The calculated results from the electronic structure show that Na2He is a direct bandgap semiconductor. Excitonic properties were studied and the results provide Mott-wannier type excitonic behavior of the material. The optical properties for Na2He were studied and its application towards optoelectronic devices has been identified. Also, Na K edge x-ray absorption near edge structure (XANES) for Na2He were computed and discussed. To verify the possibility of formation 2D structure (monolayer) of this compound, phonon calculations were performed. The result indicates that the 2D phase for this compound is dynamically unstable.

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Section: Na K Edge In Na 2 He For Xanesmentioning

confidence: 99%

Electronic, optical and sodium K edge XANES in disodium helide: a DFT study

Eithiraj

2023

Sci Rep

View full text Add to dashboard Cite

show abstract

As K-edge absorption at high pressures in AFeAs (A=Na/Li): First principles results

Cited by 1 publication

References 53 publications

Electronic, optical and sodium K edge XANES in disodium helide: a DFT study

Electronic, optical and sodium K edge XANES in disodium helide: a DFT study

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