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 the inaccurate pseudo-wavefunctions can lead to (1) an overestimation of the screened-exchange interaction between the 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 ... continued below

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Wang, Lin-Wang; Lee, Byounghak; Canning, Andrew & Wang, Lin-Wang August 11, 2008.

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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 the inaccurate pseudo-wavefunctions can lead to (1) an overestimation of the screened-exchange interaction between the 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 the d state binding energy with good agreements with experiments and the full potential linearized augmented planewave (FLAPW) 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 energy. 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; Journal Volume: 103; Related Information: Journal Publication Date: 2008

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  • Report No.: LBNL-875E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 936746
  • Archival Resource Key: ark:/67531/metadc896538

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  • August 11, 2008

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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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Wang, Lin-Wang; Lee, Byounghak; Canning, Andrew & Wang, Lin-Wang. Effects of d-electrons in pseudopotential screened-exchange density functional calculations, article, August 11, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc896538/: accessed October 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.