Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches

Autor:	Erik Jämstorp, Rajeev Ahuja, Jawad Nisar, Cecilia Århammar
Rok vydání:	2011
Předmět:	Materials science Chemical physics Kaolinite Nanotechnology Electronic structure Condensed Matter Physics Crystallographic defect Electronic Optical and Magnetic Materials
Zdroj:	Physical Review B. 84
ISSN:	1550-235X 1098-0121
DOI:	10.1103/physrevb.84.075120
Popis:	The electronic structure of kaolinite with and without intrinsic defects has been studied by the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals and by the G0W0 approach. ...
Databáze:	OpenAIRE
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