[Pw_forum] how to build cell for diamagnetic material?

[duchl06]

hi,Gabriele Sclauzero
thanks for your advice and hoping your further guide.
i am reading a paper "Charge-Transfer-Based Mechanism for Half-Metallicity and Ferromagnetism in one-Dimensional OrganometallicSandwich Molecular Wires"
http://pubs.acs.org/doi/abs/10.1021/ja804053a
in this paper they consider a sandwich molecular wires (such as 1D (VBz)∞ wire, (MnCp)∞ wire, Bz is benzene, Cp is cyclopentadienyl), and they said "Furthermore, we investigate the effect of doubling the unit cell size along the SMW direction to evaluate the ground state of ferromagnetic (FM), antiferromagnetic (AFM), and diamagnetic (DM) configurations in our spin-polarized calculations with structural optimization,
and assess possibility of the Peierls transition."
  

  (and i also found in some other papers when they do not know the groud state is FM or DM, they would always say "To examine the stability of the local magnetic state, we calculate the energy difference between the diamagnetic and ferromagnetic states". 



在2009-10-02，"Gabriele Sclauzero" <sclauzer at sissa.it> 写道：
>
>
>duchl06 wrote:
>> thanks every one's reply!
>> hi, Hui Wang
>> the example you supplied is a calculation for a antiferromagnetic 
>> material, i mean how to set the start magnetic moment for the 
>> diamagnetic material,
>
>Diamagnetic material in absence of an external magnetic field should have no net magnetic 
>moment per atom, if I'm not wrong. So it is not clear to me what do you want to study and 
>if all these suggestions are pointing you to the correct solution. If you want to study a 
>diamagnetic material in absence of magnetic field there should be no need for a 
>spin-polarized calculation.
>So, just to agree on the starting point of your question: what you mean with diamagnetic 
>material is really what people usually refer to? Can you give us more details on the 
>system you want to address? What properties do you want to study? ...
>
>Regards,
>
>
>GS
>
>
>> 
>>  
>> 
>> best regards!
>> 
>> 
>> graduate student: chen
>> xiaguanying university
>> 
>
>-- 
>
>
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>| email: sclauzer at sissa.it                         |
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