# Highly accurate prediction of material optical properties based on density functional theory

@article{Nishiwaki2019HighlyAP, title={Highly accurate prediction of material optical properties based on density functional theory}, author={Mitsutoshi Nishiwaki and Hiroyuki Fujiwara}, journal={arXiv: Materials Science}, year={2019} }

Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results particularly when the absorption-coefficient ({\alpha}) spectra in logarithmic scale are compared. In this study, we have established an alternative DFT approach (PHS method) that calculates highly accurate {\alpha} spectra, which show remarkable agreement with…

## 11 Citations

Examination of high-throughput hybrid calculations using coarser reciprocal space meshes

- Physics
- 2020

Bandgap renormalization and indirect optical absorption in MgSiN2 at finite temperature

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We investigate the temperature effect on the electronic band structure and optical absorption property of wide-band-gap ternary nitride MgSiN2 using first-principles calculations. We find that…

Very high oscillator strength in the band-edge light absorption of zincblende, chalcopyrite, kesterite, and hybrid perovskite solar cell materials

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In semiconducting solar-cell absorbers, high absorption coefficient (alpha) near the band-edge region is critical to maximize the photocurrent generation and collection. Nevertheless, despite the…

First-principles study of solid-state properties of adrenergic neurotransmitters, orthorhombic noradrenaline, and monoclinic adrenaline

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Using the density functional theory with the approximation of the generalized gradient approximation, we carried out a theoretical investigation of the structural, optoelectronic, vibrational (IR and…

Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations

- Materials Science
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Abstract We performed first-principle calculations based on density functional theory to investigate structural, electronic, optical, vibrational, and thermodynamic properties of the dopamine…

Field-enhanced polarization in polytype ferric oxides: confronting anisotropy in dielectric ellipsoid dispersion

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- 2021

An analytic dielectric introspection in two cardinal ferric oxide polymorphs, viz. hematite and maghemite, is conducted using a three-fold line of direction. Firstly, dc field-dependent…

Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study

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Luminescent gold-thallium derivatives with a pyridine-containing 12-membered aza-thioether macrocycle.

- MedicineDalton transactions
- 2021

DFT calculations have been carried out in the attempt to investigate the origin of the emissions of complex 4, showing emissions mainly resulting from MM'CT transitions at room temperature and at 77 K a dual emission appears, probably arising from the two different thallium environments.

Strain modulation of electronic and optical properties of monolayer MoSi2N4

- Physica E: Low-dimensional Systems and Nanostructures
- 2022

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