<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Dear Dr. Pieper</FONT></DIV>
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<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3> Thank you so much for your guidance. The problem is now resolved by running a<BR>spin-orbit coupled calculation and choosing the magnetization in the x-direction. </FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3> (First I wrongly thought that the magnetization is by default in the z-direction<BR>and hence I was trying to build my supercell perpendicular to that.)</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Best Wishes,</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Bahram Abedi</FONT></DIV></DIV>
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<DIV>>Dear Bahram Abedi,<BR><BR>>I am not sure which program you mean when you think "in determining the space <BR>>group, rotates " the magnetization. Do you include Spin-Orbit coupling? As <BR>>long as you do NOT include Spin-Orbit coupling in your calculations, the spin <BR>>and space parts of the Hamiltonian are decoupled and the orientation of the <BR>>spin in the crystalografic system is free - and consequently I am not aware <BR>>of any way to tell Wien2k in which direction the moments should point besides <BR>>in case.inso, <BR><BR>>Regards, Martin</DIV>
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<BR><BR>Am Sonntag, 28. M?rz 2010 schrieb Bahram Abedi:<BR>> Dear Wien2k users,<BR>> ??????? My case.struct is a Ferromagnetic / Insulator / Ferromagnetic<BR>> trilayer (Magnetic Tunnel Junction (MTJ)). May somebody please help me<BR>> about how to put the magnetic moments of the electrodes perpendicular to<BR>> the MTJ?s direction? In trying to do so I build the MTJ?s supercell in the<BR>> x-direction but wien2k, in determining the space group, rotates it into the<BR>> z-direction and the final result is that both the MTJ and the electrodes?<BR>> moments are in the same direction. A Figure of the MTJ can be found at:<BR>> doi:10.1016/j.ssc.2009.10.040 Regards,<BR>> Bahram Abedi<BR></DIV></DIV></td></tr></table><br>
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