The decrease in band gap from density functional theory (DFT) calculations for an increasing length of the pyridine linear chains linking the closo-carboranes.
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A novel nonempirical scaling correction method is developed to tackle the challenge of band gap prediction in density functional theory.
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May 6, 2024 · PDF | This project aims to utilize Density Functional Theory (DFT) to investigate the elec tronic band structure of monolayer molybdenum
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Mar 17, 2023 · The Band Gap Problem: Caused by Widespread Errors in Calculations and not by Density Functional Theory (DFT) ; First illustrative lowering of oc ...
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A study was made of the electronic band structure and vibrational properties of PbSnS 3 using density functional theory (DFT) and the density perturbation ...
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Mar 27, 2024 · Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors.
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The results showed an interesting gradual decrease in the bandgap energy of ZnTe from 2.24 eV to 2.10 eV, 1.98 eV, 1.92 eV, 1.88 eV, and 1.87 eV for the ...
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