[Wien] temperature influence on EFGs calculations

[abdel Mar..]

thank you Xavier for your replay

As you know   Mossbauer parameters vary with temperature
my Mossbauer parameters are measured at room temperature.
how can we relate this measure (at room temperature) to the calculated value at (0k).

for example : my material is paramagnetic  at room temperature,  antiferromagnetic at low temperature < 30K.
my measure is at room temperature, so my calculation will be for antiferro. case. i'm lost at this stage😩

Regards
A

Date: Wed, 17 Jul 2013 09:57:19 +0200
From: xavier.rocquefelte at cnrs-imn.fr
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] temperature  influence on EFGs calculations


  
    
  
  
    Which temperature effect do you want to
      consider? 

      Indeed, the effect of temperature on the atomic structure is
      usually the more important one for EFGs... 

      Thus one way to consider the temperature effect on these
      properties is simply to consider different atomic structures
      refined for different temperatures (volume expansion...). 

      

      Best Regards

      

      Xavier

      

      

      

      Le 7/17/2013 9:44 AM, abdel Mar.. a écrit :

    
    
      
      Dear
          Wien2k users

          

            is there a way to include the  temperature effetc in the calculation of the Mossbauer
          parameters ( EFGs,
            RTO).

          

            may be with in case.in2?:
            with switching to  TEMP with a fixed value?

          TEMP 0000 (GAUSS, ROOT, TEMP,
          TETRA, ALL eval)

            

            Best regards

            

            A

            

            

           
      

      
      

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