QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: skg on January 6, 2015, 10:57

Title: blue phosphorene
Post by: skg on January 6, 2015, 10:57

Dear Sir,
 I have reproduced the band structure of blue phosphorene given in http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.176802 our  result is almost same However, I am trying to reproduced another paper http://arxiv.org/abs/1412.0858 in which effect of vertical electric field is shown on monolayer blue phosphorene as well as bilayer phosphorene; but i am not getting effect of vertical electric field  on monolayer. Could you please tell me whether my structure is right or not? What in your opinion might be the possible reason for the  the problem mentioned above?

Title: Re: blue phosphorene
Post by: Anders Blom on January 12, 2015, 11:24

Maybe you need a higher k-point sampling, the article uses 24x24, you have 8x8. Otherwise it's hard to say much since we can't see your results.