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Customizing PBE exchange-correlation functionals: a comprehensive approach for band gap prediction in diverse semiconductors.
Phys Chem Chem Phys
October 2024
Electronic Materials Research Center, Korea Institute of Science and Technology (KIST), Seoul 136-791, South Korea.
Article Synopsis
- The paper discusses improving band gap predictions in semiconductors by enhancing the Perdew-Burke-Ernzerhof (PBE) functional within density functional theory (DFT), addressing complexities in exchange and correlation factors.* -
- The proposed customized functionals provide a more accurate and cost-effective alternative to existing methods like DFT+ and GW or HSE hybrid functionals, facilitating easier calculations of various electronic properties.* -
- The research demonstrates that these new functionals yield comparable results to the strongly constrained and appropriately normed semilocal density functional (SCAN), aiding in the development of comprehensive band gap and dielectric property databases.*
Sorption behavior and mechanism of U(VI) on Tamusu clay in the presence of U(VI)-CO complexes.
J Environ Radioact
December 2023
Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu, 610064, PR China. Electronic address:
The sorption behavior of U(VI) on Tamusu clay sampled from a pre-selected high-level radioactive waste (HLW) disposal site in Inner Mongolia (China) was studied systematically in the U(VI)-CO solution at pH 7.8 by batch experiments. The results demonstrated that the distribution coefficients (K) decreased with the increasing values of pH, [U(VI)], and ionic strength, but increased with the extended time and the rising temperature.
View Article and Find Full Text PDFThe value of the UroVysion® FISH assay in the risk-stratification of patients with "atypical urothelial cells" in urinary cytology specimens.
Diagn Cytopathol
June 2017
Department of Pathology, Loyola University Medical Center, Maywood, IL, 60153.
Background: The aim of this study was to evaluate the potential use of the UroVysion® fluorescent in situ hybridization test (U-FISH) to stratify the risk of urothelial carcinoma (UC) in patients with a diagnosis of "atypical urothelial cells" (AUC) in urinary tract cytology (UTCy).
Methods: Using a histologic diagnosis of UC and respectively of high grade UC (HGUC) within 12 months of the index UTCy as a reference standard, we determined the sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV), and accuracy of U-FISH for patients with AUC diagnosed 2008 to 2014.
Results: Of the 377 patients with AUC, 62 (16.
Collective modes of the extended Hubbard model with negative U and arbitrary electron density.
Phys Rev B Condens Matter
November 1992
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