Effects of d-electrons in pseudopotential screened-exchange density functional calculations
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چکیده
منابع مشابه
Effects of d-electrons in pseudopotential screened-exchange density functional calculations
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 between the localized d states and the delocalized higher energy s and p states and 2) an underestimation of ...
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ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2008
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.2936966