Effects of d-electrons in pseudopotential screened-exchange density functional calculations

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We report a theoretical study on the role of shallow d states in the screened-exchange local density approximation (sX-LDA) band structure of binary semiconductor systems.We found that inaccurate pseudo-wavefunctions can lead to 1) an overestimation of the screened-exchange interaction betweenthe localized d states and the delocalized higher energy s and p states and 2) an underestimation of the screened-exchange interaction between the d states. The resulting sX-LDA band structures have substantially smaller band gaps compared with experiments. We correct the pseudo-wavefunctions of d states by including the semicore s and p states of the same shell in the valence states. ... continued below

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Lee, Byounghak; Canning, Andrew & Wang, Lin-Wang September 12, 2007.

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We report a theoretical study on the role of shallow d states in the screened-exchange local density approximation (sX-LDA) band structure of binary semiconductor systems.We found that inaccurate pseudo-wavefunctions can lead to 1) an overestimation of the screened-exchange interaction betweenthe localized d states and the delocalized higher energy s and p states and 2) an underestimation of the screened-exchange interaction between the d states. The resulting sX-LDA band structures have substantially smaller band gaps compared with experiments. We correct the pseudo-wavefunctions of d states by including the semicore s and p states of the same shell in the valence states. The correction of pseudo-wavefunctions yields band gaps and d state binding energies in good agreement with experiments and the full potential linearized augmented plane wave sX-LDA calculations. Compared with the quasi-particle GW method, our sX-LDA results shows not only similar quality on the band gaps but also much better d state binding energies. Combined with its capability of ground state structure calculation, the sX-LDA is expected to be a valuable theoretical tool for the II-VI and III-V (especially the III-N) bulk semiconductors and nanostructure studies.

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  • Journal Name: Journal of Applied Physics

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  • Report No.: LBNL-754E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 940403
  • Archival Resource Key: ark:/67531/metadc897956

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  • September 12, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 8, 2016, 1:18 p.m.

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Lee, Byounghak; Canning, Andrew & Wang, Lin-Wang. Effects of d-electrons in pseudopotential screened-exchange density functional calculations, article, September 12, 2007; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc897956/: accessed September 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.