Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium

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Arumona, Arumona Edward; N, Amah A;

In this work, the band gap of Iron(II) disulfide and Tellurium were computed using the density functional theory with different meta-GGA functionals. The results showed that the meta-GGA functional M06L gave the closest value of the band gap as 0.96 eV compared to the e... View more
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