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- W2100048524 endingPage "1892" @default.
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- W2100048524 abstract "Abstract We present most recent developments to calculate the electronic states of semiconductors and insulators without taking into account experimental parameters. They are based on the solution of the quasiparticle equation starting with a reasonable zeroth order approximation for the electronic states and the GW approximation for the exchange–correlation self‐energy. Due to inclusion of screened exchange effects from the very beginning, self‐consistency can be easily reached. The advantages with respect to a starting point based on single‐particle eigenfunctions and eigenvalues of the ground‐state density functional theory (DFT) are clearly shown for band gaps, positions of semicore d‐bands, and densities of states. The progress is demonstrated for compounds containing first‐row elements such as metal oxides and nitrides whose gaps are much too small or even negative within the conventional DFT. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
- W2100048524 created "2016-06-24" @default.
- W2100048524 creator A5019751186 @default.
- W2100048524 creator A5021512784 @default.
- W2100048524 creator A5031924344 @default.
- W2100048524 date "2009-07-27" @default.
- W2100048524 modified "2023-10-18" @default.
- W2100048524 title "<i>Ab-initio</i> theory of semiconductor band structures: New developments and progress" @default.
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- W2100048524 doi "https://doi.org/10.1002/pssb.200945074" @default.
- W2100048524 hasPublicationYear "2009" @default.
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