hi,
because of the f-electrons rare earth compounds have always posed
problems. people have included correlations with lda+u approach.
spin polarisation has nothing to do with correlations. moroever
rare earth compounds can have very complicated polarisations...
not just ferromagnetic or antiferromagnetic......
s.auluck
>
> Dear Nidhi,
>
> On 24/09/2008, at 8:50, Nidhi Sharma wrote:
>
>> Dear Users,
>>
>> I have computed the high pressure properties and electronic
>> structure calculations of a semiconducting heavy earth compounds
>> with LDA and non-relativistic, alongwith polarization orbitals :
>> perturbative polarization. I got underestimated results on phase
>> transition and enrergy gap by an amount of 2-3 %, which seems to be
>> within the limits of DFT - LDA.
>> Is it necessary that LDA not capable to describe the strong
>> correlations in heavy earth compounds with f electrons if one
>> doesnot include spin effect during calculations ?
>>
>> Does it mean that we might have got the right answer for a wrong
>> reason using SIESTA with LDA ? If so, what may be the causes ?
>
> Maybe there is error cancellation, have you studied the literature? In
> my limited experience with f electrons the results are reasonable.
> Regards,
> Eduardo
>
>>
>>
>> May someone answer these queries for my satisfaction ?
>>
>> Thanks in anticipation,
>> Nidhi
>> Unlimited freedom, unlimited storage. Get it now
>
>
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