Messages

1

General Questions and Answers / Re: Why sign on dopant atoms ( for coupling study) is same in case of AFM state?

« on: August 25, 2015, 09:09 »

So, it means that the structure of nanowire which i choose here for coupling study  is not energetically favorable for AFM state.  While its  total energy diff. (AFM-FM < 0) and Mulliken population report shows different behavior.

Is this due to wrong calculation of DFT or parameter (mesh cut-off, k points etc.) used for calculation  (however initially, i had checked  its accuracy by calculating bulk material parameter like bandgap and lattice  parameter, which is consistent with previous reported works)?   

2

General Questions and Answers / Re: Why sign on dopant atoms ( for coupling study) is same in case of AFM state?

« on: August 20, 2015, 13:00 »

Thanks for reply.

I have calculate the Mulliken Population to analyze the local magnetization on atoms and structure is also converged with the forces all less than the given tolerance limit.

Here AFM calculation  is done for unpassivated doped InP nanowire. In which dopant atoms (Mn) assign with opposite spin state, while other atoms (In and P) assign with +1 spin state. Is i am doing wrong?

Pls help me to find a solution

3

General Questions and Answers / Why sign on dopant atoms ( for coupling study) is same in case of AFM state?

« on: August 19, 2015, 09:43 »

Hi,

During Spin polarized coupling calculation of  doped nanowires, i found that local magnetic moment on both dopant atom is positive (up - down spin) for both AFM and FM state. While from literature survey local magnetic moment for AFM state is of opposite sign. Why is this so?

Is this is just a sign convention used for AFM state, when it is more stable than FM state or vice versa?