Re: [Wien] SO in 3d and 4f elements

2018-03-13 Thread Víctor Luaña Cabal 
On Tue, Mar 13, 2018 at 07:19:36AM +0100, Xavier Rocquefelte wrote:
> Dear Pablo
>
> It really depends on the property you are considering:
>
> 1. In terms of chemical bond, the effect of SO on 3d and 4f elements  
> will be negligeable.

In terms of chemical bond electrostatic interactions are the only terms
essential. There is a magnetochemistry, but it deals with properties
far more sophisticated to those that determine chemical bond.

> 2. In terms of spectroscopy it can be significant if you have access to  
> d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar for f states
>
> 3. In terms of magnetic properties, it will be negligeable for the  
> magnetic exchange couplings but not for the anisotropy and thus the easy  
> magnetization direction.
>
>
> Thus it really depends on the calculation you plan to do and the  
> property you are looking for.

This is *always* the most important element to consider. *Always*.
Xavier words are extremely important in this respect.

Best Regards,
 Víctor Luaña
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Re: [Wien] SO in 3d and 4f elements

2018-03-13 Thread Xavier Rocquefelte 

Dear Pablo

It really depends on the property you are considering:

1. In terms of chemical bond, the effect of SO on 3d and 4f elements 
will be negligeable.


2. In terms of spectroscopy it can be significant if you have access to 
d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar for f states


3. In terms of magnetic properties, it will be negligeable for the 
magnetic exchange couplings but not for the anisotropy and thus the easy 
magnetization direction.



Thus it really depends on the calculation you plan to do and the 
property you are looking for.


Best Regards

Xavier


Le 13/03/2018 à 02:44, delamora a écrit :

Dear WIEN2k community,
I know that spin-orbit coupling in 4d and 5d is important,
but how important is SOC for 3d and 4f elements?

Yours

Pablo de la Mora



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[Wien] SO in 3d and 4f elements

2018-03-12 Thread delamora 
Dear WIEN2k community,
I know that spin-orbit coupling in 4d and 5d is important,
but how important is SOC for 3d and 4f elements?

Yours

Pablo de la Mora

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