calculating gap by using VCA

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Narges
Posts: 5
Joined: Mon Aug 29, 2016 9:01 am

calculating gap by using VCA

Post by Narges » Sun Oct 23, 2016 10:29 am

Dear all user
I have calculate band gap of Sr_xCa_1-xWO_4 alloys by using VCA.
i have correctly obtained band gap of CaWO4, Sr0.25Ca0.75Wo4, Sr0.25Ca0.75Wo4, Sr0.5Ca0.5Wo4, Sr0.75Ca0.25Wo4. But energy gap SrWO4 is wrong (band gap SrWO4 must be direct while i have obtained indirect :( ), when i calculated band structure and energy gap of SrWO4 without VCA , i got direct band gap and value energy gap is in agreement with that in value of experimental. I have attached two input files of band structure. Where is my problem?

Best regards,
Narges
Attachments
without-VCA.in
(1.66 KiB) Downloaded 357 times
with-VCA.in
(1.68 KiB) Downloaded 375 times
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