QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yongjunwinwin on May 9, 2011, 05:13

Title: Is AFM magnetization of zGNR necessary to be included for calculation
Post by: yongjunwinwin on May 9, 2011, 05:13

I have beening conducting calculation on zigzag graphene nanoribbon, as I have seen many papers concering the ordering of magnetizaion on the edges of zigzag GNR? I am wondering it is necessary to add AFM magnetization on the edge of the zigzag GNR in order to make the result more reliable? Then what about armchair GNR or Bilayer GNR?

Title: Re: Is AFM magnetization of zGNR necessary to be included for calculation
Post by: zh on May 9, 2011, 14:39

For such physics issues of a specific case, you can follow what you have found in the literature. This is just a comment from scientific point of view.  In addition, the spin configuration of edges chosen in the study of transport properties of zigzag GNR also depends on the desired topics under study. If you study the spin-dependent transport properties, the AFM configuration of edges of zigzag GNR must be necessary. For armchair GNR or bilayer GNR, you had better first check their magnetic ground states. Since these system were well studied in literature, you can check some of previous theoretical work.