QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek_sharmacct on January 11, 2011, 12:10

Title: Fermi Energy Shifting
Post by: abhishek_sharmacct on January 11, 2011, 12:10

By  calculating band structure of ZnO using VNL, I got band structrue in which energy is distributed from negative to positive and 0 energy is in between them. Fermi energy is negative nearly -4.02.

Please tell me that in the result browser's output band structure figure, 0 energy corresponds to fermi energy or value at -4.02 is femi energy?

If it is at -4.02 than I must shift whole band structure by setting fermi energy 0.

Title: Re: Fermi Energy Shifting
Post by: Anders Blom on January 11, 2011, 12:43

Unless you changed any advanced options, the Fermi level is the zero energy in the band structure.

Title: Re: Fermi Energy Shifting
Post by: zh on January 12, 2011, 17:00

Since ZnO is a semiconductor,  the Fermi level of ZnO is usually and physically set as the valence band maximum.

Title: Re: Fermi Energy Shifting
Post by: abhishek_sharmacct on January 17, 2011, 06:12

Quote from: Anders Blom on January 11, 2011, 12:43

Unless you changed any advanced options, the Fermi level is the zero energy in the band structure.

I am using ATK + VNL 2008.10 version. There is no such advanced option