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Showing 1 to 5 of 5 for “"HSE06"”.
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Automated Bandgap Correction in Double Perovskites: An Active Learning Framework Using Hybrid Functional Density Functional Theory and Delta Machine Learning
… approached. Hybrid functional methods, such as HSE06, significantly improve band gap predictions over DFT, but their computational expense means that using them exhaustively to evaluate a broad range of chemical space is not practical. This dissertation presents a hybrid-level band gap …
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DESCRIPTION OF POLARONS IN LAYERED TRANSITION METAL OXIDES USING THE r2SCAN DENSITY FUNCTIONAL WITH FULLY NONLOCAL CORRECTIONS AND EFFECT OF STRAIN ON THE BAND GAP OF MONOLAYER MOLYBDENUM DISULFIDE
… enhance functionality. Hybrid functionals like HSE06, though effective for describing defects, face challenges in geometry optimization for large supercells. The r2SCAN+rVV10+U+Ud method provides a computationally efficient alternative. By selecting appropriate U and Ud values for the d orbitals …
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Computational Study of Two-Dimensional Materials for Energy Applications
… der Waals (vdWs) corrected optB88-vdW and hybrid HSE06 functionals. Increasing the amount of exact Hartree-Fock exchange used in the HSE06 functional allows for the experimental value to be reproduced exactly. Calculations on the Grüneisen parameter reveals negative values for the ZA phonon …
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DFT calculations for cadmium telluride (CdTe)
… predicted the band gap with a 24% error while HSE06 (hybrid functional) predicted within 4% of experimental value. The LDA-1/2 and GGA-1/2 predicted the band gap most accurately within 2% of the compared experimental value. All the different XC functionals predicted the crystal structure …
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Computational studies of solid state materials for practical applications
… as well as the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The results show that the optical properties and band gap energies can be easily tuned by chemical modifications of the substituent X atom in Pb3(C6X6). Calculations of substituent atoms S, O, Se, and Te are presented. …