QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mi13 on March 4, 2015, 17:33

Title: band structure of Black phosphorus
Post by: mi13 on March 4, 2015, 17:33

Sir,
I am simulating monolayer black phosphorus for bandstructure. Following the specifications from dx.doi.org/10.1063/1.4901998 using DFT-PBE I am getting a bandgap of 0.823eV instead of 0.9eV. what could be the reason for this difference.
Thank you.

Title: Re: band structure of Black phosphorus
Post by: sathyajit on June 11, 2015, 18:40

Hi,
Which document/literature do we need to refer for getting the lattice parameters and fractional/cartesian coordinates of a given material ?

Thanks
Sathyajit

Title: Re: band structure of Black phosphorus
Post by: Jess Wellendorff on June 15, 2015, 09:51

There are many many options, and it will in general depend on the type of materials you are interested in. The "CRC Handbook of Chemistry and Physics" might be an option.

If you know the crystal structure, but not the exact lattice constants, you can also just perform a first principles Geometry Optimization.